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PUBCHEM-ZINC02016984

 MMsINC code: MMs02852845
Type: Neutral
Formula: C21H25NO
SMILES:   O(CCN(C)C)C12c3c(C(CC1C)c1c2cccc1)cccc3
InChI:   InChI=1/C21H25NO/c1-15-14-18-16-8-4-6-10-19(16)21(15,23-13-12-22(2)3)20-11-7-5-9-17(18)20/h4-11,15,18H,12-14H2,1-3H3/t15-,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.26646  SlogP: 4.305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230994  Sterimol/B1: 2.56332  Sterimol/B2: 3.68363  Sterimol/B3: 6.0822
  Sterimol/B4: 7.41155  Sterimol/L: 13.1632 
 
 Surface and Volume Properties
  Accessible surface: 549.805  Positive charged surface: 397.133  Negative charged surface: 152.672  Volume: 324.5
  Hydrophobic surface: 532.42  Hydrophilic surface: 17.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02852846
PUBCHEM-ZINC02016984