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NCID-ZINC03592414

 MMsINC code: MMs02380657
Type: Ionized
Formula: C23H28ClN4O4+
SMILES:   ClCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cc(NCC[NH3+]
)cc2
InChI:   InChI=1/C23H27ClN4O4/c1-30-19-9-13-8-17(27-20(13)22(32-3)21(19)31-2)23(29)28-12-14(11-24)16-5-4-15(10-18(16)28)26-7-6-25/h4-5,8-10,14,26-27H,6-7,11-12,25H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.954 g/mol  logS: -4.12998  SlogP: 2.8303  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0473008  Sterimol/B1: 2.39655  Sterimol/B2: 2.47018  Sterimol/B3: 5.99734
  Sterimol/B4: 9.92227  Sterimol/L: 20.9774 
 
 Surface and Volume Properties
  Accessible surface: 760.078  Positive charged surface: 570.329  Negative charged surface: 184.328  Volume: 430
  Hydrophobic surface: 532.413  Hydrophilic surface: 227.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02380656
NCID-ZINC03592414