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MMsINC code: MMs02302686

Type: Ionized
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O(C(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)CCCC

InChI:

InChI=1/C15H20N2O2/c1-2-3-8-19-15(18)13(16)9-11-10-17-14-7-5-4-6-12(11)14/h4-7,10,13,17H,2-3,8-9,16H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8285 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.82915	SlogP: 1.66417	Reactive groups: 0

Topological Properties
Globularity: 0.0596339	Sterimol/B1: 2.894	Sterimol/B2: 3.46074	Sterimol/B3: 3.9254
Sterimol/B4: 6.3257	Sterimol/L: 16.4626

Surface and Volume Properties
Accessible surface: 538.238	Positive charged surface: 383.386	Negative charged surface: 151.676	Volume: 273.375
Hydrophobic surface: 386.332	Hydrophilic surface: 151.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02302685
NCID-ZINC01666481