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IBS-ZINC02100980

 MMsINC code: MMs01785042
Type: Ionized
Formula: C25H24N5O+
SMILES:   O(C)c1ccc(cc1Cn1nnc2c1cccc2)C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C25H23N5O/c1-31-23-11-10-16(14-17(23)15-30-22-9-5-4-8-21(22)28-29-30)24-25-19(12-13-26-24)18-6-2-3-7-20(18)27-25/h2-11,14,24,26-27H,12-13,15H2,1H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.501 g/mol  logS: -4.97965  SlogP: 3.54027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151647  Sterimol/B1: 1.97282  Sterimol/B2: 3.34935  Sterimol/B3: 7.84177
  Sterimol/B4: 7.87892  Sterimol/L: 16.7292 
 
 Surface and Volume Properties
  Accessible surface: 687.194  Positive charged surface: 449.795  Negative charged surface: 232.786  Volume: 403.75
  Hydrophobic surface: 567.294  Hydrophilic surface: 119.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs01785041
IBS-ZINC02100980