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CHEMDIV-ZINC06875124

 MMsINC code: MMs01050568
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C1N(c2c(CC1)cccc2)CC(=O)NCC1CCN(CC1)Cc1cc(ccc1)C
InChI:   InChI=1/C25H31N3O2/c1-19-5-4-6-21(15-19)17-27-13-11-20(12-14-27)16-26-24(29)18-28-23-8-3-2-7-22(23)9-10-25(28)30/h2-8,15,20H,9-14,16-18H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -4.48776  SlogP: 3.56899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536153  Sterimol/B1: 2.45214  Sterimol/B2: 3.09456  Sterimol/B3: 5.83497
  Sterimol/B4: 6.81959  Sterimol/L: 20.788 
 
 Surface and Volume Properties
  Accessible surface: 729.679  Positive charged surface: 498.308  Negative charged surface: 231.371  Volume: 414.75
  Hydrophobic surface: 647.378  Hydrophilic surface: 82.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01050569
CHEMDIV-ZINC06875124