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ENAMINE-ZINC02631355

 MMsINC code: MMs01262511
Type: Neutral
Formula: C23H23N3O4
SMILES:   O=C1NC(=Nc2c1cccc2)CCC(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C23H23N3O4/c27-21(25-18-11-5-7-15-6-1-2-8-16(15)18)14-30-22(28)13-12-20-24-19-10-4-3-9-17(19)23(29)26-20/h1-4,6,8-10,18H,5,7,11-14H2,(H,25,27)(H,24,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -5.20479  SlogP: 3.07267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404388  Sterimol/B1: 2.16252  Sterimol/B2: 2.28456  Sterimol/B3: 5.67576
  Sterimol/B4: 6.90086  Sterimol/L: 20.8519 
 
 Surface and Volume Properties
  Accessible surface: 704.497  Positive charged surface: 447.86  Negative charged surface: 256.636  Volume: 381.625
  Hydrophobic surface: 547.295  Hydrophilic surface: 157.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.