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CHEMDIV-ZINC06808959

 MMsINC code: MMs01036470
Type: Ionized
Formula: C26H36N5O+
SMILES:   O=C(NCC[NH+]1CCCC1)CCc1c(c2c(nc1C)n(nc2C)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C26H35N5O/c1-17-8-9-22(16-18(17)2)31-26-25(21(5)29-31)19(3)23(20(4)28-26)10-11-24(32)27-12-15-30-13-6-7-14-30/h8-9,16H,6-7,10-15H2,1-5H3,(H,27,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.608 g/mol  logS: -5.92833  SlogP: 2.69007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236552  Sterimol/B1: 2.48155  Sterimol/B2: 3.6583  Sterimol/B3: 3.96845
  Sterimol/B4: 9.49127  Sterimol/L: 23.0741 
 
 Surface and Volume Properties
  Accessible surface: 791.845  Positive charged surface: 559.903  Negative charged surface: 226.934  Volume: 458.5
  Hydrophobic surface: 706.607  Hydrophilic surface: 85.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01036469
CHEMDIV-ZINC06808959