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ANALYTICONDISCOVERY-ZINC03841796

 MMsINC code: MMs00028536
Type: Ionized
Formula: C25H27N4O3+
SMILES:   O(C)c1ccc(cc1)C(=O)NC1=CC=C2N(CC3CC2C[NH+](C3)Cc2ncccc2)C1=O
InChI:   InChI=1/C25H26N4O3/c1-32-21-7-5-18(6-8-21)24(30)27-22-9-10-23-19-12-17(14-29(23)25(22)31)13-28(15-19)16-20-4-2-3-11-26-20/h2-11,17,19H,12-16H2,1H3,(H,27,30)/p+1/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.516 g/mol  logS: -3.80799  SlogP: 1.4312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766637  Sterimol/B1: 3.62611  Sterimol/B2: 4.95517  Sterimol/B3: 5.44585
  Sterimol/B4: 6.84413  Sterimol/L: 18.2976 
 
 Surface and Volume Properties
  Accessible surface: 718.786  Positive charged surface: 517.736  Negative charged surface: 201.05  Volume: 419.75
  Hydrophobic surface: 623.363  Hydrophilic surface: 95.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00028535
ANALYTICONDISCOVERY-ZINC03841796