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PUBCHEM-ZINC03737296

 MMsINC code: MMs03064515
Type: Neutral
Formula: C25H24N2O
SMILES:   O(C)c1ccc(cc1C1NCCc2c1[nH]c1c2cc(cc1)C)-c1ccccc1
InChI:   InChI=1/C25H24N2O/c1-16-8-10-22-20(14-16)19-12-13-26-24(25(19)27-22)21-15-18(9-11-23(21)28-2)17-6-4-3-5-7-17/h3-11,14-15,24,26-27H,12-13H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.48 g/mol  logS: -6.47065  SlogP: 5.48249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191227  Sterimol/B1: 2.54704  Sterimol/B2: 3.9625  Sterimol/B3: 7.00429
  Sterimol/B4: 8.12393  Sterimol/L: 17.1855 
 
 Surface and Volume Properties
  Accessible surface: 653.605  Positive charged surface: 417.393  Negative charged surface: 219.528  Volume: 375.25
  Hydrophobic surface: 626.169  Hydrophilic surface: 27.436
 
 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


MMs03064516
PUBCHEM-ZINC03737296