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NCID-ZINC01691651

 MMsINC code: MMs02323660
Type: Neutral
Formula: C21H24N6O
SMILES:   O=C(Nc1ccc(cc1)C=1NCCCN=1)Nc1ccc(cc1)C=1NCCCN=1
InChI:   InChI=1/C21H24N6O/c28-21(26-17-7-3-15(4-8-17)19-22-11-1-12-23-19)27-18-9-5-16(6-10-18)20-24-13-2-14-25-20/h3-10H,1-2,11-14H2,(H,22,23)(H,24,25)(H2,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.464 g/mol  logS: -4.43507  SlogP: 2.8104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160592  Sterimol/B1: 2.23358  Sterimol/B2: 4.14247  Sterimol/B3: 4.48639
  Sterimol/B4: 5.25512  Sterimol/L: 21.8489 
 
 Surface and Volume Properties
  Accessible surface: 679.701  Positive charged surface: 509.337  Negative charged surface: 170.364  Volume: 366.25
  Hydrophobic surface: 536.961  Hydrophilic surface: 142.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.