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ENAMINE-ZINC03595685

 MMsINC code: MMs01519831
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C1N(CC(=O)Nc2ccccc2Cc2ccccc2)C(=O)NC12CCCCC2C
InChI:   InChI=1/C24H27N3O3/c1-17-9-7-8-14-24(17)22(29)27(23(30)26-24)16-21(28)25-20-13-6-5-12-19(20)15-18-10-3-2-4-11-18/h2-6,10-13,17H,7-9,14-16H2,1H3,(H,25,28)(H,26,30)/t17-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.50676  SlogP: 3.71657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111744  Sterimol/B1: 2.52325  Sterimol/B2: 4.52239  Sterimol/B3: 5.97903
  Sterimol/B4: 7.1847  Sterimol/L: 16.218 
 
 Surface and Volume Properties
  Accessible surface: 639.803  Positive charged surface: 406.287  Negative charged surface: 233.516  Volume: 397.875
  Hydrophobic surface: 533.692  Hydrophilic surface: 106.111
 
 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.