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CHEMDIV-ZINC04961923

 MMsINC code: MMs00974789
Type: Ionized
Formula: C23H25N4O4+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC(=O)C)cc2N1CC[NH+](CC1)C
InChI:   InChI=1/C23H24N4O4/c1-14(28)30-12-7-24-17-13-18(27-10-8-26(2)9-11-27)21-20-19(17)22(29)15-5-3-4-6-16(15)23(20)31-25-21/h3-6,13,24H,7-12H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=143.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.477 g/mol  logS: -4.86214  SlogP: 1.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703386  Sterimol/B1: 2.19655  Sterimol/B2: 3.28079  Sterimol/B3: 5.40745
  Sterimol/B4: 11.0343  Sterimol/L: 16.8043 
 
 Surface and Volume Properties
  Accessible surface: 683.558  Positive charged surface: 497.877  Negative charged surface: 180.261  Volume: 399.125
  Hydrophobic surface: 530.149  Hydrophilic surface: 153.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00974788
CHEMDIV-ZINC04961923