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PUBCHEM-ZINC05870452

 MMsINC code: MMs03424898
Type: Neutral
Formula: C22H30N5O2+
SMILES:   O=C1N(CCCC)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1cc(C)c(cc1)C)C)C
InChI:   InChI=1/C22H29N5O2/c1-6-7-10-25-20(28)18-19(24(5)22(25)29)23-21-26(12-14(2)13-27(18)21)17-9-8-15(3)16(4)11-17/h8-9,11,14H,6-7,10,12-13H2,1-5H3/p+1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=32.7712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -5.56137  SlogP: 3.78534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066261  Sterimol/B1: 2.7318  Sterimol/B2: 5.34074  Sterimol/B3: 5.41257
  Sterimol/B4: 6.88153  Sterimol/L: 19.5067 
 
 Surface and Volume Properties
  Accessible surface: 694.096  Positive charged surface: 519.113  Negative charged surface: 174.983  Volume: 395.625
  Hydrophobic surface: 561.159  Hydrophilic surface: 132.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.