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ENAMINE-ZINC03600749

 MMsINC code: MMs01521084
Type: Neutral
Formula: C22H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCCC(C)C2C)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C22H29N3O3/c1-14-7-5-11-18(15(14)2)23-19(26)13-25-20(27)22(24-21(25)28)12-6-9-16-8-3-4-10-17(16)22/h3-4,8,10,14-15,18H,5-7,9,11-13H2,1-2H3,(H,23,26)(H,24,28)/t14-,15-,18+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -5.06395  SlogP: 3.02237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867762  Sterimol/B1: 2.49598  Sterimol/B2: 4.78411  Sterimol/B3: 5.38202
  Sterimol/B4: 6.43324  Sterimol/L: 16.9002 
 
 Surface and Volume Properties
  Accessible surface: 634.066  Positive charged surface: 432.169  Negative charged surface: 201.896  Volume: 375.25
  Hydrophobic surface: 485.734  Hydrophilic surface: 148.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.