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CHEMDIV-ZINC00428388

 MMsINC code: MMs00852704
Type: Neutral
Formula: C20H29N3O2
SMILES:   O=C1N(CCN1CC(=O)NC1CCCCC1C)Cc1ccccc1C
InChI:   InChI=1/C20H29N3O2/c1-15-7-3-5-9-17(15)13-22-11-12-23(20(22)25)14-19(24)21-18-10-6-4-8-16(18)2/h3,5,7,9,16,18H,4,6,8,10-14H2,1-2H3,(H,21,24)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -3.62849  SlogP: 3.19392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561744  Sterimol/B1: 2.57543  Sterimol/B2: 3.34185  Sterimol/B3: 3.67522
  Sterimol/B4: 6.63409  Sterimol/L: 17.7803 
 
 Surface and Volume Properties
  Accessible surface: 622.32  Positive charged surface: 456.1  Negative charged surface: 166.22  Volume: 355.25
  Hydrophobic surface: 548.757  Hydrophilic surface: 73.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.