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PUBCHEM-ZINC06381838

 MMsINC code: MMs03696340
Type: Neutral
Formula: C23H35N3O
SMILES:   O=C(NCC(CCN(C)C)(C)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C23H35N3O/c1-6-26(7-2)17-22(27)24-18-23(3,15-16-25(4)5)21-14-10-12-19-11-8-9-13-20(19)21/h8-14H,6-7,15-18H2,1-5H3,(H,24,27)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.553 g/mol  logS: -4.19866  SlogP: 3.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147583  Sterimol/B1: 2.33516  Sterimol/B2: 2.91686  Sterimol/B3: 6.69247
  Sterimol/B4: 8.46589  Sterimol/L: 17.3588 
 
 Surface and Volume Properties
  Accessible surface: 688.647  Positive charged surface: 495.473  Negative charged surface: 186.211  Volume: 400.625
  Hydrophobic surface: 596.465  Hydrophilic surface: 92.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03696341
PUBCHEM-ZINC06381838