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NCID-ZINC05840676

 MMsINC code: MMs02505526
Type: Neutral
Formula: C19H23N5O3
SMILES:   O1C(n2c3ncnc(NC(Cc4ccccc4)C)c3nc2)C(O)CC1CO
InChI:   InChI=1/C19H23N5O3/c1-12(7-13-5-3-2-4-6-13)23-17-16-18(21-10-20-17)24(11-22-16)19-15(26)8-14(9-25)27-19/h2-6,10-12,14-15,19,25-26H,7-9H2,1H3,(H,20,21,23)/t12-,14-,15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.425 g/mol  logS: -3.59915  SlogP: 1.60557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685176  Sterimol/B1: 2.10227  Sterimol/B2: 2.5652  Sterimol/B3: 5.2855
  Sterimol/B4: 8.47442  Sterimol/L: 16.5631 
 
 Surface and Volume Properties
  Accessible surface: 645.033  Positive charged surface: 471.33  Negative charged surface: 173.703  Volume: 348.75
  Hydrophobic surface: 445.708  Hydrophilic surface: 199.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.