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CHEMDIV-ZINC05452550

 MMsINC code: MMs00996167
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(N(CCc1c2c([nH]c1)cccc2)C1CC2N(C(C1)CC2)C)c1ccccc1
InChI:   InChI=1/C25H29N3O/c1-27-20-11-12-21(27)16-22(15-20)28(25(29)18-7-3-2-4-8-18)14-13-19-17-26-24-10-6-5-9-23(19)24/h2-10,17,20-22,26H,11-16H2,1H3/t20-,21+,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=283.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -4.54694  SlogP: 4.47797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701451  Sterimol/B1: 2.67452  Sterimol/B2: 3.50331  Sterimol/B3: 3.75267
  Sterimol/B4: 8.96287  Sterimol/L: 16.4948 
 
 Surface and Volume Properties
  Accessible surface: 636.103  Positive charged surface: 406.975  Negative charged surface: 224.626  Volume: 392.125
  Hydrophobic surface: 566.729  Hydrophilic surface: 69.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00996168
CHEMDIV-ZINC05452550