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ASINEX-ZINC04248071

 MMsINC code: MMs00321640
Type: Neutral
Formula: C19H29N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C(=O)C)C)CN1CC(CC(C1)C)C)C
InChI:   InChI=1/C19H29N5O3/c1-11-7-12(2)9-23(8-11)10-15-20-17-16(24(15)13(3)14(4)25)18(26)22(6)19(27)21(17)5/h11-13H,7-10H2,1-6H3/t11-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -2.21521  SlogP: 2.5147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162115  Sterimol/B1: 2.82678  Sterimol/B2: 3.29498  Sterimol/B3: 4.65208
  Sterimol/B4: 9.2116  Sterimol/L: 14.6141 
 
 Surface and Volume Properties
  Accessible surface: 612.106  Positive charged surface: 474.783  Negative charged surface: 137.322  Volume: 366.5
  Hydrophobic surface: 470.093  Hydrophilic surface: 142.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00321641
ASINEX-ZINC04248071