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NIH-ZINC04038818

 MMsINC code: MMs02528156
Type: Ionized
Formula: C25H28N5O4+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(\O)/c2n3c(nc2C)C(=CC=C3)C)\C(=O)C1
=O)c1ccncc1
InChI:   InChI=1/C25H27N5O4/c1-16-4-3-9-29-20(17(2)27-24(16)29)22(31)19-21(18-5-7-26-8-6-18)30(25(33)23(19)32)11-10-28-12-14-34-15-13-28/h3-9,21,31H,10-15H2,1-2H3/p+1/b22-19+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.53 g/mol  logS: -2.48354  SlogP: 0.90642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0693531  Sterimol/B1: 3.2924  Sterimol/B2: 3.88567  Sterimol/B3: 4.39699
  Sterimol/B4: 9.7002  Sterimol/L: 18.4735 
 
 Surface and Volume Properties
  Accessible surface: 745.926  Positive charged surface: 538.651  Negative charged surface: 207.275  Volume: 440.125
  Hydrophobic surface: 590.634  Hydrophilic surface: 155.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02528147
NIH-ZINC04038818