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NCID-ZINC01687281

 MMsINC code: MMs02319994
Type: Neutral
Formula: C21H29NO
SMILES:   OC(C(N(CC)CC)C)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C21H29NO/c1-4-22(5-2)15(3)21(23)20-14-16-10-6-7-11-17(16)18-12-8-9-13-19(18)20/h8-9,12-15,21,23H,4-7,10-11H2,1-3H3/t15-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -5.78954  SlogP: 4.57774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151003  Sterimol/B1: 3.2915  Sterimol/B2: 3.81036  Sterimol/B3: 4.27345
  Sterimol/B4: 8.05946  Sterimol/L: 13.9436 
 
 Surface and Volume Properties
  Accessible surface: 534.473  Positive charged surface: 360.353  Negative charged surface: 168.422  Volume: 334.75
  Hydrophobic surface: 452.34  Hydrophilic surface: 82.133
 
 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


MMs02319995
NCID-ZINC01687281