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NIH-ZINC06529833

 MMsINC code: MMs02538725
Type: Ionized
Formula: C25H30N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)C[NH+]1CCCCC1C)C
InChI:   InChI=1/C25H29N5O2/c1-17-9-6-7-14-29(17)16-21-26-23-22(24(31)28(3)25(32)27(23)2)30(21)15-19-12-8-11-18-10-4-5-13-20(18)19/h4-5,8,10-13,17H,6-7,9,14-16H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.548 g/mol  logS: -5.09435  SlogP: 3.2165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260991  Sterimol/B1: 2.77383  Sterimol/B2: 3.79532  Sterimol/B3: 6.83651
  Sterimol/B4: 7.09282  Sterimol/L: 14.9894 
 
 Surface and Volume Properties
  Accessible surface: 642.475  Positive charged surface: 483.116  Negative charged surface: 154.324  Volume: 429.375
  Hydrophobic surface: 538.799  Hydrophilic surface: 103.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs02538724
NIH-ZINC06529833