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ENAMINE-ZINC04601029

 MMsINC code: MMs01550271
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1C(CN(CC1C)C(=O)CN1C(=O)C(NC1=O)(Cc1ccccc1)c1ccccc1)C
InChI:   InChI=1/C24H27N3O4/c1-17-14-26(15-18(2)31-17)21(28)16-27-22(29)24(25-23(27)30,20-11-7-4-8-12-20)13-19-9-5-3-6-10-19/h3-12,17-18H,13-16H2,1-2H3,(H,25,30)/t17-,18+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.64424  SlogP: 2.62367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10033  Sterimol/B1: 3.17425  Sterimol/B2: 5.03804  Sterimol/B3: 5.59034
  Sterimol/B4: 6.89539  Sterimol/L: 16.5999 
 
 Surface and Volume Properties
  Accessible surface: 670.835  Positive charged surface: 427.708  Negative charged surface: 243.127  Volume: 407.375
  Hydrophobic surface: 539.579  Hydrophilic surface: 131.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.