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IFLAB-ZINC05259433

 MMsINC code: MMs02088315
Type: Ionized
Formula: C25H30N5O+
SMILES:   O=C(Nc1ccc(cc1)-c1nnc(N2CC[NH+](CC2)C)cc1)C(CC)c1ccccc1
InChI:   InChI=1/C25H29N5O/c1-3-22(19-7-5-4-6-8-19)25(31)26-21-11-9-20(10-12-21)23-13-14-24(28-27-23)30-17-15-29(2)16-18-30/h4-14,22H,3,15-18H2,1-2H3,(H,26,31)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.549 g/mol  logS: -5.5242  SlogP: 2.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374037  Sterimol/B1: 2.75983  Sterimol/B2: 2.9206  Sterimol/B3: 5.34124
  Sterimol/B4: 7.11949  Sterimol/L: 22.7514 
 
 Surface and Volume Properties
  Accessible surface: 761.38  Positive charged surface: 527.416  Negative charged surface: 228.855  Volume: 430.125
  Hydrophobic surface: 610.094  Hydrophilic surface: 151.286
 
 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:


MMs02088314
IFLAB-ZINC05259433