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CHEMDIV-ZINC06803309

 MMsINC code: MMs01030455
Type: Neutral
Formula: C25H31N3O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCC1N(CCC1)CC)Cc1ccccc1C
InChI:   InChI=1/C25H31N3O2/c1-3-27-14-8-11-20(27)15-26-16-22-21-12-6-7-13-23(21)28(24(22)25(29)30)17-19-10-5-4-9-18(19)2/h4-7,9-10,12-13,20,26H,3,8,11,14-17H2,1-2H3,(H,29,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -4.45091  SlogP: 4.80292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139208  Sterimol/B1: 3.97383  Sterimol/B2: 4.73534  Sterimol/B3: 5.89429
  Sterimol/B4: 7.45106  Sterimol/L: 17.5542 
 
 Surface and Volume Properties
  Accessible surface: 704.181  Positive charged surface: 467.637  Negative charged surface: 231.868  Volume: 418.125
  Hydrophobic surface: 593.596  Hydrophilic surface: 110.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01030456
CHEMDIV-ZINC06803309