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CHEMDIV-ZINC06772735

 MMsINC code: MMs01020330
Type: Neutral
Formula: C21H25N5O2
SMILES:   O1CCN(CC1)CCNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1
InChI:   InChI=1/C21H25N5O2/c1-15-14-18(21(27)22-8-9-25-10-12-28-13-11-25)19-16(2)24-26(20(19)23-15)17-6-4-3-5-7-17/h3-7,14H,8-13H2,1-2H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.464 g/mol  logS: -4.32667  SlogP: 2.09934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241217  Sterimol/B1: 2.02865  Sterimol/B2: 3.16699  Sterimol/B3: 3.40743
  Sterimol/B4: 9.03948  Sterimol/L: 20.7368 
 
 Surface and Volume Properties
  Accessible surface: 673.452  Positive charged surface: 478.725  Negative charged surface: 189.073  Volume: 372
  Hydrophobic surface: 614.404  Hydrophilic surface: 59.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01020331
CHEMDIV-ZINC06772735