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ENAMINE-ZINC06648707

 MMsINC code: MMs01690194
Type: Neutral
Formula: C20H23N5O4
SMILES:   O1CCOc2c1cc(NC(=O)NC(=O)CN1CCN(CC1)c1ncccc1)cc2
InChI:   InChI=1/C20H23N5O4/c26-19(14-24-7-9-25(10-8-24)18-3-1-2-6-21-18)23-20(27)22-15-4-5-16-17(13-15)29-12-11-28-16/h1-6,13H,7-12,14H2,(H2,22,23,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.435 g/mol  logS: -2.8867  SlogP: 1.3231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238318  Sterimol/B1: 2.32808  Sterimol/B2: 3.02888  Sterimol/B3: 4.21872
  Sterimol/B4: 6.61684  Sterimol/L: 22.4079 
 
 Surface and Volume Properties
  Accessible surface: 676.369  Positive charged surface: 518.342  Negative charged surface: 158.027  Volume: 365.125
  Hydrophobic surface: 541.355  Hydrophilic surface: 135.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01690195
ENAMINE-ZINC06648707