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MMsINC code: MMs02851183

Type: Ionized
Formula: C₁₈H₂₂NO₂+

SMILES:

o1c2c(c3c1cccc3)C(=O)C(CC2)C[NH+]1CCCCC1

InChI:

InChI=1/C18H21NO2/c20-18-13(12-19-10-4-1-5-11-19)8-9-16-17(18)14-6-2-3-7-15(14)21-16/h2-3,6-7,13H,1,4-5,8-12H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9784 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -4.05781	SlogP: 2.24667	Reactive groups: 0

Topological Properties
Globularity: 0.0495822	Sterimol/B1: 2.51382	Sterimol/B2: 3.28125	Sterimol/B3: 3.57487
Sterimol/B4: 5.91783	Sterimol/L: 17.0497

Surface and Volume Properties
Accessible surface: 525.64	Positive charged surface: 377.077	Negative charged surface: 143	Volume: 289.375
Hydrophobic surface: 468.168	Hydrophilic surface: 57.472

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02851182
PUBCHEM-ZINC02014580