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ENAMINE-ZINC03610400

 MMsINC code: MMs01523809
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2)C)C(=O)NC1(CCc1ccccc1)C
InChI:   InChI=1/C21H23N3O3/c1-15-7-6-10-17(13-15)22-18(25)14-24-19(26)21(2,23-20(24)27)12-11-16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H,22,25)(H,23,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.86319  SlogP: 2.87679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678607  Sterimol/B1: 2.49056  Sterimol/B2: 4.63059  Sterimol/B3: 5.43999
  Sterimol/B4: 6.95799  Sterimol/L: 17.7218 
 
 Surface and Volume Properties
  Accessible surface: 650.139  Positive charged surface: 382.93  Negative charged surface: 267.209  Volume: 357.375
  Hydrophobic surface: 504.489  Hydrophilic surface: 145.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.