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NCID-ZINC05616144

 MMsINC code: MMs02480783
Type: Ionized
Formula: C29H31ClN5O+
SMILES:   Clc1cc(N2CC[NH+](CC2)CCC(=O)N2CCc3c([nH]c4c3cccc4)C2c2cccnc2
)ccc1
InChI:   InChI=1/C29H30ClN5O/c30-22-6-3-7-23(19-22)34-17-15-33(16-18-34)13-11-27(36)35-14-10-25-24-8-1-2-9-26(24)32-28(25)29(35)21-5-4-12-31-20-21/h1-9,12,19-20,29,32H,10-11,13-18H2/p+1/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.054 g/mol  logS: -4.92177  SlogP: 3.58107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485011  Sterimol/B1: 2.24518  Sterimol/B2: 2.59311  Sterimol/B3: 4.88721
  Sterimol/B4: 9.85187  Sterimol/L: 23.9839 
 
 Surface and Volume Properties
  Accessible surface: 817.108  Positive charged surface: 533.254  Negative charged surface: 278.529  Volume: 485.5
  Hydrophobic surface: 723.81  Hydrophilic surface: 93.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02480782
NCID-ZINC05616144