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PUBCHEM-ZINC06762632

 MMsINC code: MMs03856028
Type: Neutral
Formula: C24H32N4O
SMILES:   o1c(ccc1-c1ccc(cc1)C(NC(C)C)N)-c1ccc(cc1)C(NC(C)C)N
InChI:   InChI=1/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-14-22(29-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.547 g/mol  logS: -5.70791  SlogP: 4.7152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024591  Sterimol/B1: 2.08828  Sterimol/B2: 3.38086  Sterimol/B3: 6.05498
  Sterimol/B4: 6.43818  Sterimol/L: 23.7732 
 
 Surface and Volume Properties
  Accessible surface: 735.057  Positive charged surface: 484.379  Negative charged surface: 250.679  Volume: 417.5
  Hydrophobic surface: 538.738  Hydrophilic surface: 196.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03856029
PUBCHEM-ZINC06762632