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NCID-ZINC04783037

 MMsINC code: MMs02405500
Type: Neutral
Formula: C21H29NO
SMILES:   OC(C(NC(CCCCC)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H29NO/c1-3-4-7-12-17(2)22-20(18-13-8-5-9-14-18)21(23)19-15-10-6-11-16-19/h5-6,8-11,13-17,20-23H,3-4,7,12H2,1-2H3/t17-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -5.09259  SlogP: 5.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893431  Sterimol/B1: 3.6009  Sterimol/B2: 4.68941  Sterimol/B3: 4.69108
  Sterimol/B4: 6.48495  Sterimol/L: 16.8066 
 
 Surface and Volume Properties
  Accessible surface: 589.079  Positive charged surface: 398.425  Negative charged surface: 190.654  Volume: 347.25
  Hydrophobic surface: 511.16  Hydrophilic surface: 77.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02405501
NCID-ZINC04783037