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MMsINC code: MMs02121345

Type: Ionized
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O(CC(O)C[NH2+]CC=C)c1c2cc([nH]c2ccc1)C

InChI:

InChI=1/C15H20N2O2/c1-3-7-16-9-12(18)10-19-15-6-4-5-14-13(15)8-11(2)17-14/h3-6,8,12,16-18H,1,7,9-10H2,2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8021 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.07479	SlogP: 0.96542	Reactive groups: 0

Topological Properties
Globularity: 0.0208159	Sterimol/B1: 2.3587	Sterimol/B2: 2.76548	Sterimol/B3: 3.05475
Sterimol/B4: 8.22795	Sterimol/L: 17.0914

Surface and Volume Properties
Accessible surface: 556.468	Positive charged surface: 379.779	Negative charged surface: 171.552	Volume: 274.375
Hydrophobic surface: 413.531	Hydrophilic surface: 142.937

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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Parent related molecule:

MMs02121344
KEYORGANICS-ZINC04084725