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ANALYTICONDISCOVERY-ZINC03841853

 MMsINC code: MMs00028617
Type: Ionized
Formula: C25H26N5O+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)Cc2c3c(n(c2)C)cccc3)=CC=C1c1cncnc1
InChI:   InChI=1/C25H25N5O/c1-28-13-20(21-4-2-3-5-24(21)28)15-29-11-17-8-18(14-29)23-7-6-22(25(31)30(23)12-17)19-9-26-16-27-10-19/h2-7,9-10,13,16-18H,8,11-12,14-15H2,1H3/p+1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.517 g/mol  logS: -3.72107  SlogP: 2.4382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280122  Sterimol/B1: 2.36656  Sterimol/B2: 2.99444  Sterimol/B3: 6.16147
  Sterimol/B4: 10.202  Sterimol/L: 14.3349 
 
 Surface and Volume Properties
  Accessible surface: 618.242  Positive charged surface: 471.349  Negative charged surface: 144.126  Volume: 406.625
  Hydrophobic surface: 500.01  Hydrophilic surface: 118.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00028616
ANALYTICONDISCOVERY-ZINC03841853