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COMGENEX-ZINC06777442

 MMsINC code: MMs01209804
Type: Ionized
Formula: C23H37N4O2S+
SMILES:   S1C(CC)C(=O)N(CC[NH+]2CCN(CC2)C(=O)NC(C)(C)C)C1c1ccccc1C
InChI:   InChI=1/C23H36N4O2S/c1-6-19-20(28)27(21(30-19)18-10-8-7-9-17(18)2)16-13-25-11-14-26(15-12-25)22(29)24-23(3,4)5/h7-10,19,21H,6,11-16H2,1-5H3,(H,24,29)/p+1/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.641 g/mol  logS: -4.36114  SlogP: 2.15172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803583  Sterimol/B1: 2.50225  Sterimol/B2: 4.41027  Sterimol/B3: 4.54154
  Sterimol/B4: 10.6893  Sterimol/L: 18.2153 
 
 Surface and Volume Properties
  Accessible surface: 752.088  Positive charged surface: 538.207  Negative charged surface: 213.881  Volume: 449.25
  Hydrophobic surface: 584.463  Hydrophilic surface: 167.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs01209803
COMGENEX-ZINC06777442