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PUBCHEM-ZINC01490299

 MMsINC code: MMs02812237
Type: Neutral
Formula: C23H25N5
SMILES:   n1c(N)c2c3c(n(cc3)Cc3ccc(cc3)C(C)C)ccc2nc1NC1CC1
InChI:   InChI=1/C23H25N5/c1-14(2)16-5-3-15(4-6-16)13-28-12-11-18-20(28)10-9-19-21(18)22(24)27-23(26-19)25-17-7-8-17/h3-6,9-12,14,17H,7-8,13H2,1-2H3,(H3,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.488 g/mol  logS: -6.57331  SlogP: 5.1791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733377  Sterimol/B1: 2.98326  Sterimol/B2: 3.95661  Sterimol/B3: 4.11843
  Sterimol/B4: 7.34589  Sterimol/L: 19.5584 
 
 Surface and Volume Properties
  Accessible surface: 666.242  Positive charged surface: 434.727  Negative charged surface: 221.702  Volume: 377.875
  Hydrophobic surface: 442.526  Hydrophilic surface: 223.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.