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PUBCHEM-ZINC06548460

 MMsINC code: MMs03791555
Type: Neutral
Formula: C25H25N5O
SMILES:   O=C(N(Cc1[nH]ccn1)C1CCC(CC1)c1ccccc1)c1nc2c(cc1)cncc2
InChI:   InChI=1/C25H25N5O/c31-25(23-11-8-20-16-26-13-12-22(20)29-23)30(17-24-27-14-15-28-24)21-9-6-19(7-10-21)18-4-2-1-3-5-18/h1-5,8,11-16,19,21H,6-7,9-10,17H2,(H,27,28)/t19-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=281.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.509 g/mol  logS: -4.08558  SlogP: 4.9881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221914  Sterimol/B1: 2.65592  Sterimol/B2: 3.90808  Sterimol/B3: 6.41681
  Sterimol/B4: 9.86734  Sterimol/L: 16.4887 
 
 Surface and Volume Properties
  Accessible surface: 648.24  Positive charged surface: 438.868  Negative charged surface: 204.737  Volume: 397.875
  Hydrophobic surface: 562.832  Hydrophilic surface: 85.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.