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PUBCHEM-ZINC06233427

 MMsINC code: MMs03626999
Type: Neutral
Formula: C25H26N2O2
SMILES:   O(C(=O)C12CCC(c3nc4cc(C)c(cc4nc13)C)(C)C2(C)C)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-15-13-18-19(14-16(15)2)27-21-20(26-18)24(5)11-12-25(21,23(24,3)4)22(28)29-17-9-7-6-8-10-17/h6-10,13-14H,11-12H2,1-5H3/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.9072  SlogP: 5.18134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102275  Sterimol/B1: 3.9963  Sterimol/B2: 4.03809  Sterimol/B3: 4.75693
  Sterimol/B4: 7.57425  Sterimol/L: 16.2728 
 
 Surface and Volume Properties
  Accessible surface: 650.631  Positive charged surface: 397.232  Negative charged surface: 253.399  Volume: 386.5
  Hydrophobic surface: 562.412  Hydrophilic surface: 88.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.