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ENAMINE-ZINC02657310

 MMsINC code: MMs01279847
Type: Tautomer
Formula: C24H25N7O3+2
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)NC(Cc1ccccc1)c1[nH+]c2c([
nH]1)cccc2)C
InChI:   InChI=1/C24H23N7O3/c1-29-22-20(23(33)30(2)24(29)34)31(14-25-22)13-19(32)26-18(12-15-8-4-3-5-9-15)21-27-16-10-6-7-11-17(16)28-21/h3-11,14,18H,12-13H2,1-2H3,(H,26,32)(H,27,28)/p+2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.51 g/mol  logS: -4.66091  SlogP: 1.70147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051778  Sterimol/B1: 3.41093  Sterimol/B2: 4.26738  Sterimol/B3: 6.0127
  Sterimol/B4: 7.23393  Sterimol/L: 19.0122 
 
 Surface and Volume Properties
  Accessible surface: 726.401  Positive charged surface: 530.513  Negative charged surface: 195.889  Volume: 434.375
  Hydrophobic surface: 519.335  Hydrophilic surface: 207.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 5
  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: 0
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Parent related molecule:


MMs01279846
ENAMINE-ZINC02657310