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IBS-ZINC02097001

 MMsINC code: MMs01783830
Type: Ionized
Formula: C21H28N3O3+
SMILES:   O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)C[NH+]1CCCCC1C)C
InChI:   InChI=1/C21H27N3O3/c1-14-7-5-6-10-23(14)13-20(25)24-12-18-16(11-19(24)21(26)27-2)15-8-3-4-9-17(15)22-18/h3-4,8-9,14,19,22H,5-7,10-13H2,1-2H3/p+1/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -3.41474  SlogP: 1.31787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801684  Sterimol/B1: 2.38039  Sterimol/B2: 2.56113  Sterimol/B3: 4.99606
  Sterimol/B4: 9.98764  Sterimol/L: 17.2547 
 
 Surface and Volume Properties
  Accessible surface: 633.657  Positive charged surface: 466.057  Negative charged surface: 162.411  Volume: 368.875
  Hydrophobic surface: 524.707  Hydrophilic surface: 108.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01783829
IBS-ZINC02097001