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NCID-ZINC04994697

 MMsINC code: MMs02425753
Type: Neutral
Formula: C21H39N7O
SMILES:   OC(CNc1ncnc2n(cnc12)C(CCCN(CC)CC)C)CN(CC)CC
InChI:   InChI=1/C21H39N7O/c1-6-26(7-2)12-10-11-17(5)28-16-25-19-20(23-15-24-21(19)28)22-13-18(29)14-27(8-3)9-4/h15-18,29H,6-14H2,1-5H3,(H,22,23,24)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.591 g/mol  logS: -3.1065  SlogP: 2.7194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400083  Sterimol/B1: 2.37143  Sterimol/B2: 3.9779  Sterimol/B3: 5.5523
  Sterimol/B4: 6.16251  Sterimol/L: 23.8357 
 
 Surface and Volume Properties
  Accessible surface: 777.748  Positive charged surface: 622.865  Negative charged surface: 154.883  Volume: 428.75
  Hydrophobic surface: 542.701  Hydrophilic surface: 235.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02425754
NCID-ZINC04994697