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CHEMBRIDGE-ZINC02825262

 MMsINC code: MMs00720857
Type: Neutral
Formula: C21H29NO
SMILES:   O(CCCNCCc1ccccc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C21H29NO/c1-17(2)20-11-10-18(3)16-21(20)23-15-7-13-22-14-12-19-8-5-4-6-9-19/h4-6,8-11,16-17,22H,7,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -4.89817  SlogP: 4.71959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371248  Sterimol/B1: 1.969  Sterimol/B2: 3.56592  Sterimol/B3: 3.68271
  Sterimol/B4: 8.82937  Sterimol/L: 19.4416 
 
 Surface and Volume Properties
  Accessible surface: 667.989  Positive charged surface: 460.678  Negative charged surface: 207.31  Volume: 349.25
  Hydrophobic surface: 608.892  Hydrophilic surface: 59.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00720858
CHEMBRIDGE-ZINC02825262