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IBS-ZINC02129881

 MMsINC code: MMs01792470
Type: Ionized
Formula: C26H31N4O+
SMILES:   O=C(NCCC[NH+](CC)CC)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C
InChI:   InChI=1/C26H30N4O/c1-4-30(5-2)16-8-15-27-26(31)23-17-21-20-9-6-7-10-22(20)28-25(21)24(29-23)19-13-11-18(3)12-14-19/h6-7,9-14,17,28H,4-5,8,15-16H2,1-3H3,(H,27,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.561 g/mol  logS: -6.16116  SlogP: 3.73612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565051  Sterimol/B1: 3.52854  Sterimol/B2: 4.57999  Sterimol/B3: 5.89977
  Sterimol/B4: 9.42844  Sterimol/L: 18.4208 
 
 Surface and Volume Properties
  Accessible surface: 770.981  Positive charged surface: 506.503  Negative charged surface: 250.968  Volume: 435.875
  Hydrophobic surface: 646.088  Hydrophilic surface: 124.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01792469
IBS-ZINC02129881