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PUBCHEM-ZINC05896415

 MMsINC code: MMs03433732
Type: Neutral
Formula: C21H30N6O3+2
SMILES:   O=C1N(C)C(=O)N(C=2NC(=[N+]3CC[NH+](CC3)CC)N(C1=2)CC(O)c1cccc
c1)C
InChI:   InChI=1/C21H28N6O3/c1-4-25-10-12-26(13-11-25)20-22-18-17(19(29)24(3)21(30)23(18)2)27(20)14-16(28)15-8-6-5-7-9-15/h5-9,16,28H,4,10-14H2,1-3H3/p+2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=68.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.51 g/mol  logS: -2.55732  SlogP: -1.2995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552935  Sterimol/B1: 2.77051  Sterimol/B2: 4.12263  Sterimol/B3: 7.1916
  Sterimol/B4: 8.51001  Sterimol/L: 16.8656 
 
 Surface and Volume Properties
  Accessible surface: 683.831  Positive charged surface: 531.55  Negative charged surface: 152.281  Volume: 406.25
  Hydrophobic surface: 530.063  Hydrophilic surface: 153.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.