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ASINEX-ZINC04848020

MMsINC code: MMs00378385

Type: Ionized
Formula: C23H35N6O2+
SMILES:   O=C1Nc2cc(C)c(cc2C=C1C[NH+](C(C(C)C)c1nnnn1C(C)(C)C)CCO)C
InChI:   InChI=1/C23H34N6O2/c1-14(2)20(21-25-26-27-29(21)23(5,6)7)28(8-9-30)13-18-12-17-10-15(3)16(4)11-19(17)24-22(18)31/h10-12,14,20,30H,8-9,13H2,1-7H3,(H,24,31)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.4341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.573 g/mol  logS: -4.00027  SlogP: 2.06194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111218  Sterimol/B1: 4.5976  Sterimol/B2: 4.65153  Sterimol/B3: 6.00913
  Sterimol/B4: 6.69129  Sterimol/L: 16.9548 
 
 Surface and Volume Properties
  Accessible surface: 684.794  Positive charged surface: 458.163  Negative charged surface: 193.444  Volume: 437.25
  Hydrophobic surface: 520.265  Hydrophilic surface: 164.529
 
 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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MMs00378384
ASINEX-ZINC04848020