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MMsINC code: MMs02264130

Type: Ionized
Formula: C₂₀H₂₂NO+

SMILES:

O=C1CCC2[NH+](CCC12c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H21NO/c22-19-12-11-18-20(19,17-9-5-2-6-10-17)13-14-21(18)15-16-7-3-1-4-8-16/h1-10,18H,11-15H2/p+1/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0677 kcal/mol

Physical Properties
Molecular Weight: 292.402 g/mol	logS: -3.72492	SlogP: 2.4111	Reactive groups: 0

Topological Properties
Globularity: 0.164627	Sterimol/B1: 3.54728	Sterimol/B2: 3.74639	Sterimol/B3: 4.0701
Sterimol/B4: 6.96982	Sterimol/L: 13.9281

Surface and Volume Properties
Accessible surface: 534.942	Positive charged surface: 334.669	Negative charged surface: 200.273	Volume: 309.5
Hydrophobic surface: 493.097	Hydrophilic surface: 41.845

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:

MMs02264129
NCID-ZINC01614216