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BACHEM-ZINC04398454

 MMsINC code: MMs00484679
Type: Ionized
Formula: C21H20N3O4-
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ncn(c1)Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C21H21N3O4/c25-20(26)19(23-21(27)28-14-17-9-5-2-6-10-17)11-18-13-24(15-22-18)12-16-7-3-1-4-8-16/h1-10,13,15,19H,11-12,14H2,(H,23,27)(H,25,26)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.408 g/mol  logS: -4.11254  SlogP: 2.05157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098415  Sterimol/B1: 3.37665  Sterimol/B2: 3.44376  Sterimol/B3: 4.42559
  Sterimol/B4: 9.91212  Sterimol/L: 17.4044 
 
 Surface and Volume Properties
  Accessible surface: 662.074  Positive charged surface: 380.04  Negative charged surface: 282.034  Volume: 363
  Hydrophobic surface: 505.028  Hydrophilic surface: 157.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00484678
BACHEM-ZINC04398454