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CHEMDIV-ZINC00703003

 MMsINC code: MMs00857239
Type: Ionized
Formula: C25H26N3O5+
SMILES:   o1c2c(cc1C(=O)C1C(N(CCC[NH+]3CCOCC3)C(=O)C1=O)c1cccnc1)cccc2
InChI:   InChI=1/C25H25N3O5/c29-23(20-15-17-5-1-2-7-19(17)33-20)21-22(18-6-3-8-26-16-18)28(25(31)24(21)30)10-4-9-27-11-13-32-14-12-27/h1-3,5-8,15-16,21-22H,4,9-14H2/p+1/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.499 g/mol  logS: -4.4678  SlogP: 1.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802866  Sterimol/B1: 3.55479  Sterimol/B2: 4.49509  Sterimol/B3: 5.19442
  Sterimol/B4: 6.4827  Sterimol/L: 20.0699 
 
 Surface and Volume Properties
  Accessible surface: 703.774  Positive charged surface: 485.841  Negative charged surface: 214.783  Volume: 426
  Hydrophobic surface: 546.908  Hydrophilic surface: 156.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00857238
CHEMDIV-ZINC00703003