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PUBCHEM-ZINC03739831

 MMsINC code: MMs03066053
Type: Neutral
Formula: C25H26N2O
SMILES:   O(c1ccccc1-c1[nH]c2c(cccc2C)c1CCCCN)c1ccccc1
InChI:   InChI=1/C25H26N2O/c1-18-10-9-15-20-21(13-7-8-17-26)25(27-24(18)20)22-14-5-6-16-23(22)28-19-11-3-2-4-12-19/h2-6,9-12,14-16,27H,7-8,13,17,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.14307  SlogP: 6.21699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294522  Sterimol/B1: 2.49788  Sterimol/B2: 4.87644  Sterimol/B3: 5.58383
  Sterimol/B4: 11.4442  Sterimol/L: 15.1669 
 
 Surface and Volume Properties
  Accessible surface: 673.113  Positive charged surface: 434.259  Negative charged surface: 234.441  Volume: 391.625
  Hydrophobic surface: 592.007  Hydrophilic surface: 81.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03066054
PUBCHEM-ZINC03739831