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COMGENEX-ZINC04187395

 MMsINC code: MMs01130300
Type: Neutral
Formula: C25H34N4O2
SMILES:   O=C(NCCCN(C)C)c1cc(NC(=O)c2ccc(cc2)CC)ccc1N1CCCC1
InChI:   InChI=1/C25H34N4O2/c1-4-19-8-10-20(11-9-19)24(30)27-21-12-13-23(29-16-5-6-17-29)22(18-21)25(31)26-14-7-15-28(2)3/h8-13,18H,4-7,14-17H2,1-3H3,(H,26,31)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -5.06959  SlogP: 3.78297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448553  Sterimol/B1: 2.57297  Sterimol/B2: 4.2418  Sterimol/B3: 7.70608
  Sterimol/B4: 8.94786  Sterimol/L: 18.7325 
 
 Surface and Volume Properties
  Accessible surface: 789.839  Positive charged surface: 603.476  Negative charged surface: 186.363  Volume: 438.625
  Hydrophobic surface: 681.973  Hydrophilic surface: 107.866
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01130301
COMGENEX-ZINC04187395