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ASINEX-ZINC04848035

 MMsINC code: MMs00378415
Type: Ionized
Formula: C23H35N6O2+
SMILES:   O=C1Nc2c(C=C1C[NH+](C(CCC)c1nnnn1C(C)(C)C)CCO)c(cc(c2)C)C
InChI:   InChI=1/C23H34N6O2/c1-7-8-20(21-25-26-27-29(21)23(4,5)6)28(9-10-30)14-17-13-18-16(3)11-15(2)12-19(18)24-22(17)31/h11-13,20,30H,7-10,14H2,1-6H3,(H,24,31)/p+1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=47.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.573 g/mol  logS: -4.31372  SlogP: 2.20604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322684  Sterimol/B1: 1.969  Sterimol/B2: 4.38027  Sterimol/B3: 7.65649
  Sterimol/B4: 8.53027  Sterimol/L: 15.9968 
 
 Surface and Volume Properties
  Accessible surface: 695.185  Positive charged surface: 459.583  Negative charged surface: 202.582  Volume: 437.625
  Hydrophobic surface: 515.986  Hydrophilic surface: 179.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00378414
ASINEX-ZINC04848035