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MMsINC code: MMs02847874

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O=C1c2c([nH]c3c2cccc3)CCC1C[NH+]1CCCCC1

InChI:

InChI=1/C18H22N2O/c21-18-13(12-20-10-4-1-5-11-20)8-9-16-17(18)14-6-2-3-7-15(14)19-16/h2-3,6-7,13,19H,1,4-5,8-12H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1555 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -2.90238	SlogP: 1.98177	Reactive groups: 0

Topological Properties
Globularity: 0.0776515	Sterimol/B1: 2.56639	Sterimol/B2: 3.56339	Sterimol/B3: 4.13441
Sterimol/B4: 8.05789	Sterimol/L: 14.8699

Surface and Volume Properties
Accessible surface: 527.781	Positive charged surface: 393.72	Negative charged surface: 128.189	Volume: 291.375
Hydrophobic surface: 469.641	Hydrophilic surface: 58.14

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02847873
PUBCHEM-ZINC02008679