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NCID-ZINC01574845

 MMsINC code: MMs02233849
Type: Neutral
Formula: C24H36N6
SMILES:   n1c2c3c(nc(cc3NCCCN(C)C)C)ccc2c(NCCCN(C)C)cc1C
InChI:   InChI=1/C24H36N6/c1-17-16-22(26-12-8-14-30(5)6)23-20(27-17)10-9-19-21(15-18(2)28-24(19)23)25-11-7-13-29(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.594 g/mol  logS: -2.98098  SlogP: 4.12704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158448  Sterimol/B1: 2.34443  Sterimol/B2: 3.08935  Sterimol/B3: 3.38663
  Sterimol/B4: 11.5132  Sterimol/L: 21.7272 
 
 Surface and Volume Properties
  Accessible surface: 769.397  Positive charged surface: 633.774  Negative charged surface: 125.385  Volume: 434.5
  Hydrophobic surface: 718.111  Hydrophilic surface: 51.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02233851
NCID-ZINC01574845


MMs02233850
NCID-ZINC01574845