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CHEMDIV-ZINC04563841

 MMsINC code: MMs00937628
Type: Neutral
Formula: C25H34N4O2
SMILES:   O=C(N(C)C1CCCCC1)CCC(=O)Nc1cc2c(nc(N3CCCC3)cc2C)cc1
InChI:   InChI=1/C25H34N4O2/c1-18-16-23(29-14-6-7-15-29)27-22-11-10-19(17-21(18)22)26-24(30)12-13-25(31)28(2)20-8-4-3-5-9-20/h10-11,16-17,20H,3-9,12-15H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -4.74204  SlogP: 4.65322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266667  Sterimol/B1: 2.12266  Sterimol/B2: 2.21849  Sterimol/B3: 4.9515
  Sterimol/B4: 7.52216  Sterimol/L: 23.6083 
 
 Surface and Volume Properties
  Accessible surface: 758.67  Positive charged surface: 573.757  Negative charged surface: 180.157  Volume: 431
  Hydrophobic surface: 653.82  Hydrophilic surface: 104.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.