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IBS-ZINC02194155

 MMsINC code: MMs01798277
Type: Ionized
Formula: C23H22N5O4-
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)NC(Cc1ccccc1)C(=O)[O-])C
InChI:   InChI=1/C23H23N5O4/c1-26-19-18(20(29)27(2)23(26)32)28(14-16-11-7-4-8-12-16)22(25-19)24-17(21(30)31)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3,(H,24,25)(H,30,31)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.46 g/mol  logS: -4.94009  SlogP: 1.61267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346601  Sterimol/B1: 3.49331  Sterimol/B2: 4.12045  Sterimol/B3: 5.67893
  Sterimol/B4: 8.05746  Sterimol/L: 13.3534 
 
 Surface and Volume Properties
  Accessible surface: 623.306  Positive charged surface: 403.284  Negative charged surface: 220.021  Volume: 403.75
  Hydrophobic surface: 456.844  Hydrophilic surface: 166.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01798276
IBS-ZINC02194155