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NCID-ZINC01871586

 MMsINC code: MMs02376425
Type: Tautomer
Formula: C20H32N4
SMILES:   n1c2c(ccc(N(C)C)c2)c(NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C20H32N4/c1-6-24(7-2)14-8-9-16(3)22-19-12-13-21-20-15-17(23(4)5)10-11-18(19)20/h10-13,15-16H,6-9,14H2,1-5H3,(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.504 g/mol  logS: -2.98035  SlogP: 4.2232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121273  Sterimol/B1: 2.43744  Sterimol/B2: 3.2734  Sterimol/B3: 6.63489
  Sterimol/B4: 7.72504  Sterimol/L: 16.5659 
 
 Surface and Volume Properties
  Accessible surface: 663.011  Positive charged surface: 525.629  Negative charged surface: 132.258  Volume: 365
  Hydrophobic surface: 573.57  Hydrophilic surface: 89.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02376424
NCID-ZINC01871586