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CHEMDIV-ZINC06917916

 MMsINC code: MMs01062086
Type: Neutral
Formula: C21H31N5O
SMILES:   O=C(NCCN1CCN(CC1)CC)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C21H31N5O/c1-4-17-18(5-2)24-20-15-16(7-8-19(20)23-17)21(27)22-9-10-26-13-11-25(6-3)12-14-26/h7-8,15H,4-6,9-14H2,1-3H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.513 g/mol  logS: -2.13236  SlogP: 2.12184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174887  Sterimol/B1: 2.36007  Sterimol/B2: 2.68023  Sterimol/B3: 3.80865
  Sterimol/B4: 6.40594  Sterimol/L: 22.5084 
 
 Surface and Volume Properties
  Accessible surface: 698.143  Positive charged surface: 523.364  Negative charged surface: 174.779  Volume: 382
  Hydrophobic surface: 555.264  Hydrophilic surface: 142.879
 
 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


MMs01062087
CHEMDIV-ZINC06917916