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PUBCHEM-ZINC03688246

 MMsINC code: MMs03042600
Type: Neutral
Formula: C25H28N2O
SMILES:   O(C)c1cc2c(cc1-c1[nH]c3c(c1CCCCN)c(cc(c3)C)C)cccc2
InChI:   InChI=1/C25H28N2O/c1-16-12-17(2)24-20(10-6-7-11-26)25(27-22(24)13-16)21-14-18-8-4-5-9-19(18)15-23(21)28-3/h4-5,8-9,12-15,27H,6-7,10-11,26H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.512 g/mol  logS: -7.07599  SlogP: 5.89491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20772  Sterimol/B1: 2.55348  Sterimol/B2: 3.86313  Sterimol/B3: 6.78693
  Sterimol/B4: 10.4628  Sterimol/L: 17.0199 
 
 Surface and Volume Properties
  Accessible surface: 682.258  Positive charged surface: 468.936  Negative charged surface: 198.771  Volume: 391.75
  Hydrophobic surface: 589.838  Hydrophilic surface: 92.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042601
PUBCHEM-ZINC03688246