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ENAMINE-ZINC06785731

 MMsINC code: MMs01696349
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1cc2c(cc1OC)CCN(Cn1c3c(nc1)cccc3)C2c1ccccc1
InChI:   InChI=1/C25H25N3O2/c1-29-23-14-19-12-13-27(17-28-16-26-21-10-6-7-11-22(21)28)25(18-8-4-3-5-9-18)20(19)15-24(23)30-2/h3-11,14-16,25H,12-13,17H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.12241  SlogP: 5.02057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991624  Sterimol/B1: 2.13629  Sterimol/B2: 3.18566  Sterimol/B3: 4.52618
  Sterimol/B4: 11.3713  Sterimol/L: 16.6237 
 
 Surface and Volume Properties
  Accessible surface: 655.047  Positive charged surface: 468.706  Negative charged surface: 186.341  Volume: 394.75
  Hydrophobic surface: 603.166  Hydrophilic surface: 51.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.