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IFLAB-ZINC05147905

 MMsINC code: MMs02073315
Type: Neutral
Formula: C23H32N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CCN(CC1)CCCCC)C
InChI:   InChI=1/C23H32N6O2/c1-4-5-8-11-27-12-14-28(15-13-27)22-24-20-19(21(30)25-23(31)26(20)3)29(22)16-18-10-7-6-9-17(18)2/h6-7,9-10H,4-5,8,11-16H2,1-3H3,(H,25,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.549 g/mol  logS: -5.17144  SlogP: 3.11802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625525  Sterimol/B1: 3.41597  Sterimol/B2: 4.2805  Sterimol/B3: 6.08206
  Sterimol/B4: 7.06495  Sterimol/L: 18.9265 
 
 Surface and Volume Properties
  Accessible surface: 697.758  Positive charged surface: 529.987  Negative charged surface: 167.771  Volume: 421.5
  Hydrophobic surface: 532.902  Hydrophilic surface: 164.856
 
 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


MMs02073316
IFLAB-ZINC05147905