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CHEMDIV-ZINC04598133

 MMsINC code: MMs00938877
Type: Neutral
Formula: C23H31N3O3
SMILES:   O=C1N(CC2CCC(CC2)C(=O)NC2CCCCC2C)C(=O)Nc2c1cccc2
InChI:   InChI=1/C23H31N3O3/c1-15-6-2-4-8-19(15)24-21(27)17-12-10-16(11-13-17)14-26-22(28)18-7-3-5-9-20(18)25-23(26)29/h3,5,7,9,15-17,19H,2,4,6,8,10-14H2,1H3,(H,24,27)(H,25,29)/t15-,16-,17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -4.46612  SlogP: 4.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727919  Sterimol/B1: 2.50584  Sterimol/B2: 3.20063  Sterimol/B3: 5.48223
  Sterimol/B4: 7.83485  Sterimol/L: 17.5458 
 
 Surface and Volume Properties
  Accessible surface: 657.323  Positive charged surface: 460.646  Negative charged surface: 196.677  Volume: 391.125
  Hydrophobic surface: 532.321  Hydrophilic surface: 125.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.