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MMsINC code: MMs02464907

Type: Ionized
Formula: C₁₅H₁₉N₂O₂+

SMILES:

O(C(=O)C1[NH2+]C(c2[nH]c3c(c2C1)cccc3)CC)C

InChI:

InChI=1/C15H18N2O2/c1-3-11-14-10(8-13(16-11)15(18)19-2)9-6-4-5-7-12(9)17-14/h4-7,11,13,16-17H,3,8H2,1-2H3/p+1/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2906 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -2.66483	SlogP: 1.37557	Reactive groups: 0

Topological Properties
Globularity: 0.0611017	Sterimol/B1: 2.17862	Sterimol/B2: 2.55196	Sterimol/B3: 3.61741
Sterimol/B4: 8.98812	Sterimol/L: 14.1567

Surface and Volume Properties
Accessible surface: 497.865	Positive charged surface: 354.72	Negative charged surface: 137.884	Volume: 262.125
Hydrophobic surface: 397.649	Hydrophilic surface: 100.216

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

search links for this molecule:

Parent related molecule:

MMs02464906
NCID-ZINC05469111