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ENAMINE-ZINC05268448

 MMsINC code: MMs01606134
Type: Neutral
Formula: C22H25N4O3+
SMILES:   O=C(CCC(=O)NNC(=O)Cc1[nH+]c2c(n1C)cccc2)c1ccc(cc1)CC
InChI:   InChI=1/C22H24N4O3/c1-3-15-8-10-16(11-9-15)19(27)12-13-21(28)24-25-22(29)14-20-23-17-6-4-5-7-18(17)26(20)2/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -4.85034  SlogP: 2.26694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00635702  Sterimol/B1: 2.09129  Sterimol/B2: 3.46438  Sterimol/B3: 4.03449
  Sterimol/B4: 5.28629  Sterimol/L: 25.2501 
 
 Surface and Volume Properties
  Accessible surface: 737.64  Positive charged surface: 492.164  Negative charged surface: 245.475  Volume: 386.125
  Hydrophobic surface: 518.648  Hydrophilic surface: 218.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01606135
ENAMINE-ZINC05268448