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IFLAB-ZINC04330701

 MMsINC code: MMs02042470
Type: Neutral
Formula: C23H29N5O3
SMILES:   O=C(N)c1ccc(NC(=O)C(=O)NCC(N2CCCC2)c2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C23H29N5O3/c1-27(2)19-11-7-16(8-12-19)20(28-13-3-4-14-28)15-25-22(30)23(31)26-18-9-5-17(6-10-18)21(24)29/h5-12,20H,3-4,13-15H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.517 g/mol  logS: -4.15724  SlogP: 1.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332675  Sterimol/B1: 2.74218  Sterimol/B2: 3.23597  Sterimol/B3: 4.75931
  Sterimol/B4: 7.80881  Sterimol/L: 22.4726 
 
 Surface and Volume Properties
  Accessible surface: 731.715  Positive charged surface: 525.328  Negative charged surface: 206.388  Volume: 414
  Hydrophobic surface: 545.385  Hydrophilic surface: 186.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs02042471
IFLAB-ZINC04330701