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PUBCHEM-ZINC03956100

 MMsINC code: MMs03085576
Type: Neutral
Formula: C19H23N5O
SMILES:   O=C(N1CCC2(CCCN(C2)c2ncccn2)CC1)c1ccncc1
InChI:   InChI=1/C19H23N5O/c25-17(16-3-10-20-11-4-16)23-13-6-19(7-14-23)5-1-12-24(15-19)18-21-8-2-9-22-18/h2-4,8-11H,1,5-7,12-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.427 g/mol  logS: -2.44888  SlogP: 2.3944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106362  Sterimol/B1: 2.39401  Sterimol/B2: 3.96604  Sterimol/B3: 4.09123
  Sterimol/B4: 8.05691  Sterimol/L: 16.6785 
 
 Surface and Volume Properties
  Accessible surface: 573.242  Positive charged surface: 452.185  Negative charged surface: 121.056  Volume: 328.25
  Hydrophobic surface: 501.686  Hydrophilic surface: 71.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.