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MMsINC code: MMs02844099

Type: Ionized
Formula: C₁₅H₂₂NO₂+

SMILES:

O(C(=O)C1C[NH+](CCC1c1ccccc1)C)CC

InChI:

InChI=1/C15H21NO2/c1-3-18-15(17)14-11-16(2)10-9-13(14)12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3/p+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6194 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -2.01044	SlogP: 0.8679	Reactive groups: 0

Topological Properties
Globularity: 0.146636	Sterimol/B1: 2.37758	Sterimol/B2: 3.22114	Sterimol/B3: 4.38649
Sterimol/B4: 7.30841	Sterimol/L: 12.545

Surface and Volume Properties
Accessible surface: 489.316	Positive charged surface: 376.918	Negative charged surface: 112.398	Volume: 264.125
Hydrophobic surface: 396.605	Hydrophilic surface: 92.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02844098
PUBCHEM-ZINC02002158