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NCID-ZINC04961997

 MMsINC code: MMs02418642
Type: Neutral
Formula: C20H27NO
SMILES:   O(C)c1ccc(cc1)C(C(CC)C1CCC=CC1)(CC)C#N
InChI:   InChI=1/C20H27NO/c1-4-19(16-9-7-6-8-10-16)20(5-2,15-21)17-11-13-18(22-3)14-12-17/h6-7,11-14,16,19H,4-5,8-10H2,1-3H3/t16-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -5.62182  SlogP: 5.24908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134061  Sterimol/B1: 2.21101  Sterimol/B2: 4.14  Sterimol/B3: 4.82257
  Sterimol/B4: 7.19671  Sterimol/L: 16.1307 
 
 Surface and Volume Properties
  Accessible surface: 538.032  Positive charged surface: 356.896  Negative charged surface: 181.136  Volume: 320.5
  Hydrophobic surface: 414.842  Hydrophilic surface: 123.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.