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NCID-ZINC05760879

 MMsINC code: MMs02496314
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(Nc1ccc(cc1)C)NCCCCCCNC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H30N4O2/c1-17-7-11-19(12-8-17)25-21(27)23-15-5-3-4-6-16-24-22(28)26-20-13-9-18(2)10-14-20/h7-14H,3-6,15-16H2,1-2H3,(H2,23,25,27)(H2,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -5.02076  SlogP: 4.80704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00916653  Sterimol/B1: 2.62166  Sterimol/B2: 2.87642  Sterimol/B3: 3.07465
  Sterimol/B4: 4.49618  Sterimol/L: 27.8499 
 
 Surface and Volume Properties
  Accessible surface: 772.62  Positive charged surface: 534.878  Negative charged surface: 237.742  Volume: 396.625
  Hydrophobic surface: 637.598  Hydrophilic surface: 135.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.