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NCID-ZINC05848820

 MMsINC code: MMs02507326
Type: Neutral
Formula: C21H24N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1c2nc3c(cccc3C)c(N)c2ccc1
InChI:   InChI=1/C21H24N4O2/c1-14-4-2-5-15-18(22)16-6-3-7-17(20(16)24-19(14)15)21(26)23-8-9-25-10-12-27-13-11-25/h2-7H,8-13H2,1H3,(H2,22,24)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -4.03695  SlogP: 2.34062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177403  Sterimol/B1: 2.37793  Sterimol/B2: 2.78017  Sterimol/B3: 3.51443
  Sterimol/B4: 9.4519  Sterimol/L: 18.6813 
 
 Surface and Volume Properties
  Accessible surface: 637.251  Positive charged surface: 459.407  Negative charged surface: 166.942  Volume: 354.25
  Hydrophobic surface: 530.504  Hydrophilic surface: 106.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02507327
NCID-ZINC05848820