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NCID-ZINC04990639

 MMsINC code: MMs02424697
Type: Tautomer
Formula: C23H43N7
SMILES:   n1cnc2n(cnc2c1NC(CCCN(CC)CC)C)C(CCCN(CC)CC)C
InChI:   InChI=1/C23H43N7/c1-7-28(8-2)15-11-13-19(5)27-22-21-23(25-17-24-22)30(18-26-21)20(6)14-12-16-29(9-3)10-4/h17-20H,7-16H2,1-6H3,(H,24,25,27)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.646 g/mol  logS: -4.03979  SlogP: 4.5272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305503  Sterimol/B1: 2.23417  Sterimol/B2: 3.48155  Sterimol/B3: 4.86695
  Sterimol/B4: 9.65018  Sterimol/L: 23.3574 
 
 Surface and Volume Properties
  Accessible surface: 828.73  Positive charged surface: 659.728  Negative charged surface: 169.002  Volume: 462.625
  Hydrophobic surface: 614.876  Hydrophilic surface: 213.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02424696
NCID-ZINC04990639