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ASINEX-ZINC02380521

 MMsINC code: MMs00270617
Type: Neutral
Formula: C19H24N6O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)c1ccccc1)N1CCN(CC1)C)C
InChI:   InChI=1/C19H24N6O3/c1-22-8-10-24(11-9-22)18-20-16-15(17(27)21-19(28)23(16)2)25(18)12-14(26)13-6-4-3-5-7-13/h3-7,14,26H,8-12H2,1-2H3,(H,21,27,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.44 g/mol  logS: -2.93556  SlogP: 1.03  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905861  Sterimol/B1: 3.10692  Sterimol/B2: 4.12172  Sterimol/B3: 5.04377
  Sterimol/B4: 8.81105  Sterimol/L: 15.8119 
 
 Surface and Volume Properties
  Accessible surface: 624.852  Positive charged surface: 466.55  Negative charged surface: 158.301  Volume: 358.75
  Hydrophobic surface: 463.884  Hydrophilic surface: 160.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00270618
ASINEX-ZINC02380521