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ENAMINE-ZINC05798038

 MMsINC code: MMs01640340
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)N2CC(CCC2)C)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H29N3O3/c1-14(2)16-7-9-17(10-8-16)21(4)19(26)24(20(27)22-21)13-18(25)23-11-5-6-15(3)12-23/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,27)/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -4.65646  SlogP: 3.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729994  Sterimol/B1: 2.34756  Sterimol/B2: 3.66848  Sterimol/B3: 3.94568
  Sterimol/B4: 9.21844  Sterimol/L: 16.2549 
 
 Surface and Volume Properties
  Accessible surface: 653.378  Positive charged surface: 452.377  Negative charged surface: 201.001  Volume: 372.75
  Hydrophobic surface: 468.979  Hydrophilic surface: 184.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.