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ENAMINE-ZINC06657952

 MMsINC code: MMs01695162
Type: Neutral
Formula: C21H22N4O4
SMILES:   O1CCCC1CN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)CN1C=CC=CC1=O
InChI:   InChI=1/C21H22N4O4/c26-19-9-3-4-10-24(19)14-20(27)25(12-15-6-5-11-29-15)13-18-22-17-8-2-1-7-16(17)21(28)23-18/h1-4,7-10,15H,5-6,11-14H2,(H,22,23,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -3.94686  SlogP: 1.3797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174041  Sterimol/B1: 3.21906  Sterimol/B2: 5.28276  Sterimol/B3: 6.85238
  Sterimol/B4: 7.40793  Sterimol/L: 14.5897 
 
 Surface and Volume Properties
  Accessible surface: 647.592  Positive charged surface: 409.541  Negative charged surface: 238.051  Volume: 369.125
  Hydrophobic surface: 505.812  Hydrophilic surface: 141.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.