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PUBCHEM-ZINC01343123

 MMsINC code: MMs02798104
Type: Neutral
Formula: C20H29N3O3
SMILES:   O1CCCC1CNC(=O)C1N(CCC1)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C20H29N3O3/c1-14(2)15-7-9-16(10-8-15)22-20(25)23-11-3-6-18(23)19(24)21-13-17-5-4-12-26-17/h7-10,14,17-18H,3-6,11-13H2,1-2H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -4.24653  SlogP: 3.1015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390009  Sterimol/B1: 2.45115  Sterimol/B2: 2.49288  Sterimol/B3: 4.37164
  Sterimol/B4: 9.39408  Sterimol/L: 19.6009 
 
 Surface and Volume Properties
  Accessible surface: 675.129  Positive charged surface: 501.795  Negative charged surface: 173.334  Volume: 365.875
  Hydrophobic surface: 567.137  Hydrophilic surface: 107.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.