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NCID-ZINC01850158

 MMsINC code: MMs02371593
Type: Ionized
Formula: C30H33N2O3+
SMILES:   O(CC[NH+](CC)CC)c1ccc(cc1)/C(/O)=C\C(=O)c1c2c(n(C)c1-c1ccccc
1)cccc2
InChI:   InChI=1/C30H32N2O3/c1-4-32(5-2)19-20-35-24-17-15-22(16-18-24)27(33)21-28(34)29-25-13-9-10-14-26(25)31(3)30(29)23-11-7-6-8-12-23/h6-18,21,33H,4-5,19-20H2,1-3H3/p+1/b27-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.605 g/mol  logS: -6.79498  SlogP: 5.2898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132746  Sterimol/B1: 3.20281  Sterimol/B2: 4.28631  Sterimol/B3: 6.31321
  Sterimol/B4: 7.61785  Sterimol/L: 19.1477 
 
 Surface and Volume Properties
  Accessible surface: 819.689  Positive charged surface: 555.37  Negative charged surface: 259.97  Volume: 486.125
  Hydrophobic surface: 692.32  Hydrophilic surface: 127.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02371585
NCID-ZINC01850158