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CHEMBRIDGE-ZINC04810112

 MMsINC code: MMs00788675
Type: Neutral
Formula: C19H31N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCCC)CN1CC(CC(C1)C)C)C
InChI:   InChI=1/C19H31N5O2/c1-6-7-8-24-15(12-23-10-13(2)9-14(3)11-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.00721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -2.59349  SlogP: 3.3357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133055  Sterimol/B1: 2.47978  Sterimol/B2: 3.176  Sterimol/B3: 4.67279
  Sterimol/B4: 11.2048  Sterimol/L: 14.5876 
 
 Surface and Volume Properties
  Accessible surface: 643.846  Positive charged surface: 516.674  Negative charged surface: 127.172  Volume: 365.125
  Hydrophobic surface: 497.686  Hydrophilic surface: 146.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00788676
CHEMBRIDGE-ZINC04810112