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NCID-ZINC01660294

 MMsINC code: MMs02297730
Type: Neutral
Formula: C24H28N4O5
SMILES:   o1c(ccc1-c1ccc(cc1)C(=O)NCC(O)CN)-c1ccc(cc1)C(=O)NCC(O)CN
InChI:   InChI=1/C24H28N4O5/c25-11-19(29)13-27-23(31)17-5-1-15(2-6-17)21-9-10-22(33-21)16-3-7-18(8-4-16)24(32)28-14-20(30)12-26/h1-10,19-20,29-30H,11-14,25-26H2,(H,27,31)(H,28,32)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.511 g/mol  logS: -5.04379  SlogP: 0.7124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00542493  Sterimol/B1: 2.98583  Sterimol/B2: 3.21566  Sterimol/B3: 3.2813
  Sterimol/B4: 5.50502  Sterimol/L: 28.9541 
 
 Surface and Volume Properties
  Accessible surface: 804.253  Positive charged surface: 526.725  Negative charged surface: 277.528  Volume: 433.125
  Hydrophobic surface: 510.278  Hydrophilic surface: 293.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02297731
NCID-ZINC01660294