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PUBCHEM-ZINC03736434

 MMsINC code: MMs03063921
Type: Neutral
Formula: C25H24N2O
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(cc1)C
InChI:   InChI=1/C25H24N2O/c1-17-7-9-19(10-8-17)24-25-21(13-14-26-24)22-15-20(11-12-23(22)27-25)28-16-18-5-3-2-4-6-18/h2-12,15,24,26-27H,13-14,16H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.48 g/mol  logS: -5.81217  SlogP: 5.65229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554699  Sterimol/B1: 2.44164  Sterimol/B2: 3.21461  Sterimol/B3: 4.55528
  Sterimol/B4: 8.65463  Sterimol/L: 20.5256 
 
 Surface and Volume Properties
  Accessible surface: 682.773  Positive charged surface: 431.881  Negative charged surface: 244.922  Volume: 377.25
  Hydrophobic surface: 636.41  Hydrophilic surface: 46.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03063922
PUBCHEM-ZINC03736434