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NCID-ZINC05884711

MMsINC code: MMs02509696

Type: Neutral
Formula: C19H27NO
SMILES:   Oc1cc2c(cc1)C1(CCN(C3CCCC(C2)C13C)C)C
InChI:   InChI=1/C19H27NO/c1-18-9-10-20(3)17-6-4-5-14(19(17,18)2)11-13-12-15(21)7-8-16(13)18/h7-8,12,14,17,21H,4-6,9-11H2,1-3H3/t14-,17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.431 g/mol  logS: -3.61559  SlogP: 3.71647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.509363  Sterimol/B1: 2.18837  Sterimol/B2: 2.80469  Sterimol/B3: 6.15121
  Sterimol/B4: 7.27122  Sterimol/L: 11.8752 
 
 Surface and Volume Properties
  Accessible surface: 469.453  Positive charged surface: 358.588  Negative charged surface: 110.864  Volume: 293.75
  Hydrophobic surface: 388.433  Hydrophilic surface: 81.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02509697
NCID-ZINC05884711