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IBS-ZINC02222037

 MMsINC code: MMs01807396
Type: Ionized
Formula: C20H28N3O3+
SMILES:   O(C(=O)c1[nH]c2c(cccc2)c1NC(=O)CC[NH+]1CC(CCC1)C)CC
InChI:   InChI=1/C20H27N3O3/c1-3-26-20(25)19-18(15-8-4-5-9-16(15)21-19)22-17(24)10-12-23-11-6-7-14(2)13-23/h4-5,8-9,14,21H,3,6-7,10-13H2,1-2H3,(H,22,24)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -3.45007  SlogP: 1.988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242057  Sterimol/B1: 2.57088  Sterimol/B2: 2.95526  Sterimol/B3: 3.70461
  Sterimol/B4: 10.8775  Sterimol/L: 18.0885 
 
 Surface and Volume Properties
  Accessible surface: 677.189  Positive charged surface: 488.057  Negative charged surface: 183.477  Volume: 363.375
  Hydrophobic surface: 528.458  Hydrophilic surface: 148.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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MMs01807395
IBS-ZINC02222037