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NCID-ZINC01589248

 MMsINC code: MMs02244599
Type: Neutral
Formula: C18H23N5O2
SMILES:   O=C1N(C)C(=O)N=C2N(c3c(cccc3)C(NCCCN(C)C)=C12)C
InChI:   InChI=1/C18H23N5O2/c1-21(2)11-7-10-19-15-12-8-5-6-9-13(12)22(3)16-14(15)17(24)23(4)18(25)20-16/h5-6,8-9,19H,7,10-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.415 g/mol  logS: -2.8044  SlogP: 1.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468294  Sterimol/B1: 2.98456  Sterimol/B2: 3.78135  Sterimol/B3: 5.32986
  Sterimol/B4: 7.91809  Sterimol/L: 15.6048 
 
 Surface and Volume Properties
  Accessible surface: 599.726  Positive charged surface: 482.235  Negative charged surface: 117.491  Volume: 330.875
  Hydrophobic surface: 494.298  Hydrophilic surface: 105.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02244600
NCID-ZINC01589248