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ENAMINE-ZINC03395172

 MMsINC code: MMs01416425
Type: Neutral
Formula: C24H23N4O3+
SMILES:   O=C1N(CCC(=O)Nc2ccc(cc2)-c2[nH+]c3c([nH]2)cccc3)C(=O)C2C1CC=
CC2
InChI:   InChI=1/C24H22N4O3/c29-21(13-14-28-23(30)17-5-1-2-6-18(17)24(28)31)25-16-11-9-15(10-12-16)22-26-19-7-3-4-8-20(19)27-22/h1-4,7-12,17-18H,5-6,13-14H2,(H,25,29)(H,26,27)/p+1/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.473 g/mol  logS: -5.08405  SlogP: 2.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229611  Sterimol/B1: 3.5578  Sterimol/B2: 3.73989  Sterimol/B3: 4.21253
  Sterimol/B4: 4.93777  Sterimol/L: 22.7537 
 
 Surface and Volume Properties
  Accessible surface: 706.113  Positive charged surface: 448.545  Negative charged surface: 257.568  Volume: 395.5
  Hydrophobic surface: 500.192  Hydrophilic surface: 205.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01416426
ENAMINE-ZINC03395172