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IBS-ZINC06624664

 MMsINC code: MMs01958804
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C1N(c2c(cccc2)C12NCCc1c2[nH]c2c1cc(cc2)C)CC(C)C
InChI:   InChI=1/C23H25N3O/c1-14(2)13-26-20-7-5-4-6-18(20)23(22(26)27)21-16(10-11-24-23)17-12-15(3)8-9-19(17)25-21/h4-9,12,14,24-25H,10-11,13H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -4.96958  SlogP: 4.17969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219666  Sterimol/B1: 3.82286  Sterimol/B2: 4.04504  Sterimol/B3: 5.56384
  Sterimol/B4: 6.75076  Sterimol/L: 15.6607 
 
 Surface and Volume Properties
  Accessible surface: 613.394  Positive charged surface: 401.795  Negative charged surface: 205.691  Volume: 361.25
  Hydrophobic surface: 533.199  Hydrophilic surface: 80.195
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01958805
IBS-ZINC06624664