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ENAMINE-ZINC05265748

 MMsINC code: MMs01605258
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H29N3O3/c1-14(2)15-9-11-16(12-10-15)21(3)19(26)24(20(27)23-21)13-18(25)22-17-7-5-4-6-8-17/h9-12,14,17H,4-8,13H2,1-3H3,(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)=47.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -5.27767  SlogP: 3.3374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846656  Sterimol/B1: 2.43793  Sterimol/B2: 3.64  Sterimol/B3: 4.05022
  Sterimol/B4: 9.70412  Sterimol/L: 16.6211 
 
 Surface and Volume Properties
  Accessible surface: 670.015  Positive charged surface: 464.814  Negative charged surface: 205.201  Volume: 370.5
  Hydrophobic surface: 492.85  Hydrophilic surface: 177.165
 
 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.