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PUBCHEM-ZINC03063763

 MMsINC code: MMs02988427
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C1N(CCc2ccc(cc2)C)C(c2n(C1)ccc2)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C24H31N3O2/c1-17-5-9-19(10-6-17)13-15-27-22(28)16-26-14-3-4-21(26)23(27)24(29)25-20-11-7-18(2)8-12-20/h3-6,9-10,14,18,20,23H,7-8,11-13,15-16H2,1-2H3,(H,25,29)/t18-,20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.52623  SlogP: 3.97929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636469  Sterimol/B1: 2.3431  Sterimol/B2: 3.06077  Sterimol/B3: 3.77145
  Sterimol/B4: 11.9788  Sterimol/L: 16.3147 
 
 Surface and Volume Properties
  Accessible surface: 686.195  Positive charged surface: 456.634  Negative charged surface: 229.562  Volume: 404
  Hydrophobic surface: 588.746  Hydrophilic surface: 97.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.