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PUBCHEM-ZINC03625993

 MMsINC code: MMs03025862
Type: Neutral
Formula: C23H31N3O2
SMILES:   O=C(NC1CCCC1)C1(N(C(=O)Cc2c3c([nH]c2)cccc3)C)CCCCC1
InChI:   InChI=1/C23H31N3O2/c1-26(21(27)15-17-16-24-20-12-6-5-11-19(17)20)23(13-7-2-8-14-23)22(28)25-18-9-3-4-10-18/h5-6,11-12,16,18,24H,2-4,7-10,13-15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -4.37602  SlogP: 3.93047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146791  Sterimol/B1: 2.14458  Sterimol/B2: 5.19927  Sterimol/B3: 5.97402
  Sterimol/B4: 7.60046  Sterimol/L: 15.5752 
 
 Surface and Volume Properties
  Accessible surface: 622.456  Positive charged surface: 431.584  Negative charged surface: 187.688  Volume: 387.625
  Hydrophobic surface: 551.771  Hydrophilic surface: 70.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.