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CHEMDIV-ZINC04315660

 MMsINC code: MMs00933627
Type: Ionized
Formula: C25H30N3O+
SMILES:   O=C(c1cnc2c(cc(cc2)C)c1N1CC[NH+](CC1)CC)c1cc(C)c(cc1)C
InChI:   InChI=1/C25H29N3O/c1-5-27-10-12-28(13-11-27)24-21-14-17(2)6-9-23(21)26-16-22(24)25(29)20-8-7-18(3)19(4)15-20/h6-9,14-16H,5,10-13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.535 g/mol  logS: -5.74495  SlogP: 3.11586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150889  Sterimol/B1: 2.47943  Sterimol/B2: 3.73624  Sterimol/B3: 5.29557
  Sterimol/B4: 11.8289  Sterimol/L: 16.3822 
 
 Surface and Volume Properties
  Accessible surface: 672.629  Positive charged surface: 469.576  Negative charged surface: 200.337  Volume: 409.875
  Hydrophobic surface: 576.755  Hydrophilic surface: 95.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00933626
CHEMDIV-ZINC04315660