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ASINEX-ZINC00183951

 MMsINC code: MMs00087229
Type: Neutral
Formula: C20H29NO2
SMILES:   O1CC2(CO)C(C(C1c1ccc(N(C)C)cc1)C(=CC2C)C)C
InChI:   InChI=1/C20H29NO2/c1-13-10-14(2)20(11-22)12-23-19(18(13)15(20)3)16-6-8-17(9-7-16)21(4)5/h6-10,14-15,18-19,22H,11-12H2,1-5H3/t14-,15+,18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.457 g/mol  logS: -3.18135  SlogP: 3.7464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1525  Sterimol/B1: 3.5198  Sterimol/B2: 4.27431  Sterimol/B3: 4.71498
  Sterimol/B4: 6.40415  Sterimol/L: 14.6053 
 
 Surface and Volume Properties
  Accessible surface: 549.032  Positive charged surface: 421.71  Negative charged surface: 127.322  Volume: 326
  Hydrophobic surface: 457.653  Hydrophilic surface: 91.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.