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PUBCHEM-ZINC00700232

 MMsINC code: MMs02730711
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1CCCC1CN(C(=O)c1nccnc1)CCC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C20H24N4O3/c1-15-4-6-16(7-5-15)23-19(25)8-11-24(14-17-3-2-12-27-17)20(26)18-13-21-9-10-22-18/h4-7,9-10,13,17H,2-3,8,11-12,14H2,1H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -2.10895  SlogP: 2.43502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543505  Sterimol/B1: 2.86908  Sterimol/B2: 3.34001  Sterimol/B3: 4.22113
  Sterimol/B4: 8.66614  Sterimol/L: 18.1234 
 
 Surface and Volume Properties
  Accessible surface: 657.874  Positive charged surface: 487.391  Negative charged surface: 170.483  Volume: 356
  Hydrophobic surface: 571.323  Hydrophilic surface: 86.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.