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NCID-ZINC04428709

 MMsINC code: MMs02386971
Type: Neutral
Formula: C30H48N6
SMILES:   n1c2c(ccc3c2nccc3NC(CCCN(CC)CC)C)c(NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C30H48N6/c1-7-35(8-2)21-11-13-23(5)33-27-17-19-31-29-25(27)15-16-26-28(18-20-32-30(26)29)34-24(6)14-12-22-36(9-3)10-4/h15-20,23-24H,7-14,21-22H2,1-6H3,(H,31,33)(H,32,34)/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.756 g/mol  logS: -4.721  SlogP: 6.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157083  Sterimol/B1: 2.73181  Sterimol/B2: 2.9784  Sterimol/B3: 9.04865
  Sterimol/B4: 9.26605  Sterimol/L: 22.3676 
 
 Surface and Volume Properties
  Accessible surface: 931.047  Positive charged surface: 713.243  Negative charged surface: 207.834  Volume: 543
  Hydrophobic surface: 751.908  Hydrophilic surface: 179.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02386972
NCID-ZINC04428709


MMs02386973
NCID-ZINC04428709