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PUBCHEM-ZINC06124427

 MMsINC code: MMs03549442
Type: Neutral
Formula: C24H27N3O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)CC
InChI:   InChI=1/C24H27N3O2/c1-2-18-7-9-19(10-8-18)23-17-21(20-5-3-4-6-22(20)26-23)24(28)25-11-12-27-13-15-29-16-14-27/h3-10,17H,2,11-16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.69324  SlogP: 3.52617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216819  Sterimol/B1: 2.17058  Sterimol/B2: 2.36432  Sterimol/B3: 4.08241
  Sterimol/B4: 12.259  Sterimol/L: 17.8162 
 
 Surface and Volume Properties
  Accessible surface: 706.539  Positive charged surface: 482.196  Negative charged surface: 213.986  Volume: 393.875
  Hydrophobic surface: 612.782  Hydrophilic surface: 93.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03549443
PUBCHEM-ZINC06124427