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CHEMDIV-ZINC04911605

 MMsINC code: MMs00964931
Type: Neutral
Formula: C24H27N3O2
SMILES:   O1CCCC1CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C24H27N3O2/c1-16(2)17-9-11-18(12-10-17)26-23-14-21(20-7-3-4-8-22(20)27-23)24(28)25-15-19-6-5-13-29-19/h3-4,7-12,14,16,19H,5-6,13,15H2,1-2H3,(H,25,28)(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -6.25051  SlogP: 5.0106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247307  Sterimol/B1: 2.49485  Sterimol/B2: 3.11463  Sterimol/B3: 4.15783
  Sterimol/B4: 9.61205  Sterimol/L: 20.024 
 
 Surface and Volume Properties
  Accessible surface: 702.173  Positive charged surface: 475.919  Negative charged surface: 221.119  Volume: 390.75
  Hydrophobic surface: 583.941  Hydrophilic surface: 118.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.