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CHEMDIV-ZINC03670286

 MMsINC code: MMs00916494
Type: Neutral
Formula: C21H25N3O3
SMILES:   OC1(N(c2ccc(cc2)CC)C(=O)Nc2c1cccc2)C(=O)NC(CC)C
InChI:   InChI=1/C21H25N3O3/c1-4-14(3)22-19(25)21(27)17-8-6-7-9-18(17)23-20(26)24(21)16-12-10-15(5-2)11-13-16/h6-14,27H,4-5H2,1-3H3,(H,22,25)(H,23,26)/t14-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -5.13978  SlogP: 3.67237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130826  Sterimol/B1: 2.98101  Sterimol/B2: 4.85637  Sterimol/B3: 5.2523
  Sterimol/B4: 5.66534  Sterimol/L: 16.0035 
 
 Surface and Volume Properties
  Accessible surface: 605.124  Positive charged surface: 380.369  Negative charged surface: 224.755  Volume: 362.375
  Hydrophobic surface: 439.322  Hydrophilic surface: 165.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.