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MMsINC code: MMs00718907

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

O(CC[NH2+]Cc1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C16H19NO/c1-14-6-5-9-16(12-14)18-11-10-17-13-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0707 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.41963	SlogP: 2.40382	Reactive groups: 0

Topological Properties
Globularity: 0.0692133	Sterimol/B1: 2.30702	Sterimol/B2: 3.13568	Sterimol/B3: 4.00386
Sterimol/B4: 7.17982	Sterimol/L: 15.1117

Surface and Volume Properties
Accessible surface: 534.711	Positive charged surface: 355.549	Negative charged surface: 179.162	Volume: 268.75
Hydrophobic surface: 503.992	Hydrophilic surface: 30.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00718906
CHEMBRIDGE-ZINC02821860