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NCID-ZINC01666854

 MMsINC code: MMs02302975
Type: Neutral
Formula: C20H27NO
SMILES:   OC(CN(CC)CC)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C20H27NO/c1-3-21(4-2)14-20(22)19-13-15-9-5-6-10-16(15)17-11-7-8-12-18(17)19/h7-8,11-13,20,22H,3-6,9-10,14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -5.46233  SlogP: 4.18924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579063  Sterimol/B1: 2.78504  Sterimol/B2: 2.85211  Sterimol/B3: 4.05383
  Sterimol/B4: 7.77742  Sterimol/L: 15.3435 
 
 Surface and Volume Properties
  Accessible surface: 548.571  Positive charged surface: 377.576  Negative charged surface: 162.044  Volume: 319.5
  Hydrophobic surface: 473.452  Hydrophilic surface: 75.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02302976
NCID-ZINC01666854