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IBS-ZINC06624601

 MMsINC code: MMs01958725
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C1N(c2c(cccc2)C12NCCc1c2[nH]c2c1cccc2)CCC(C)C
InChI:   InChI=1/C23H25N3O/c1-15(2)12-14-26-20-10-6-4-8-18(20)23(22(26)27)21-17(11-13-24-23)16-7-3-5-9-19(16)25-21/h3-10,15,24-25H,11-14H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -5.32433  SlogP: 4.26137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157629  Sterimol/B1: 2.96961  Sterimol/B2: 4.7529  Sterimol/B3: 5.5048
  Sterimol/B4: 5.72737  Sterimol/L: 17.039 
 
 Surface and Volume Properties
  Accessible surface: 628  Positive charged surface: 410.323  Negative charged surface: 211.657  Volume: 362.875
  Hydrophobic surface: 534.747  Hydrophilic surface: 93.253
 
 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


MMs01958726
IBS-ZINC06624601