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ENAMINE-ZINC03465074

 MMsINC code: MMs01459172
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC1(CCC)c1ccccc1
InChI:   InChI=1/C21H29N3O3/c1-3-13-21(16-10-5-4-6-11-16)19(26)24(20(27)23-21)14-18(25)22-17-12-8-7-9-15(17)2/h4-6,10-11,15,17H,3,7-9,12-14H2,1-2H3,(H,22,25)(H,23,27)/t15-,17+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -4.69207  SlogP: 3.2402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107448  Sterimol/B1: 2.06729  Sterimol/B2: 4.48408  Sterimol/B3: 4.6656
  Sterimol/B4: 8.84761  Sterimol/L: 17.096 
 
 Surface and Volume Properties
  Accessible surface: 647.915  Positive charged surface: 426.12  Negative charged surface: 221.795  Volume: 372.875
  Hydrophobic surface: 507.152  Hydrophilic surface: 140.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.