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IBS-ZINC02226601

 MMsINC code: MMs01808762
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(Nc1cc(ccc1C)C)c1c2nc3c(nc2n(CCCCCC)c1N)cccc3
InChI:   InChI=1/C25H29N5O/c1-4-5-6-9-14-30-23(26)21(25(31)29-20-15-16(2)12-13-17(20)3)22-24(30)28-19-11-8-7-10-18(19)27-22/h7-8,10-13,15H,4-6,9,14,26H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -7.25757  SlogP: 5.88254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107864  Sterimol/B1: 2.26238  Sterimol/B2: 3.54773  Sterimol/B3: 5.47787
  Sterimol/B4: 11.7691  Sterimol/L: 18.978 
 
 Surface and Volume Properties
  Accessible surface: 755.7  Positive charged surface: 500.434  Negative charged surface: 255.266  Volume: 421.5
  Hydrophobic surface: 624.208  Hydrophilic surface: 131.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.