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PUBCHEM-ZINC03738055

 MMsINC code: MMs03065079
Type: Neutral
Formula: C24H22N2O
SMILES:   O(c1ccc(cc1)C1NCCc2c1[nH]c1c2cc(cc1)C)c1ccccc1
InChI:   InChI=1/C24H22N2O/c1-16-7-12-22-21(15-16)20-13-14-25-23(24(20)26-22)17-8-10-19(11-9-17)27-18-5-3-2-4-6-18/h2-12,15,23,25-26H,13-14H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.453 g/mol  logS: -5.7766  SlogP: 5.59919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499613  Sterimol/B1: 3.16514  Sterimol/B2: 3.9147  Sterimol/B3: 3.925
  Sterimol/B4: 8.12341  Sterimol/L: 18.3354 
 
 Surface and Volume Properties
  Accessible surface: 632.375  Positive charged surface: 395.17  Negative charged surface: 231.645  Volume: 358
  Hydrophobic surface: 600.422  Hydrophilic surface: 31.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03065080
PUBCHEM-ZINC03738055