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ENAMINE-ZINC05827192

 MMsINC code: MMs01641458
Type: Neutral
Formula: C22H26N5O3+
SMILES:   O=C(Nc1[nH+]c2c(n1CCC)cccc2)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChI:   InChI=1/C22H25N5O3/c1-2-12-26-20-9-5-4-8-18(20)23-22(26)24-21(28)17-15-16(27(29)30)10-11-19(17)25-13-6-3-7-14-25/h4-5,8-11,15H,2-3,6-7,12-14H2,1H3,(H,23,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.482 g/mol  logS: -6.2467  SlogP: 4.2826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122812  Sterimol/B1: 2.3366  Sterimol/B2: 2.34131  Sterimol/B3: 5.96873
  Sterimol/B4: 9.42787  Sterimol/L: 16.791 
 
 Surface and Volume Properties
  Accessible surface: 631.591  Positive charged surface: 384.265  Negative charged surface: 247.325  Volume: 393.125
  Hydrophobic surface: 460.26  Hydrophilic surface: 171.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs01641459
ENAMINE-ZINC05827192