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MMsINC code: MMs03075973

Type: Ionized
Formula: C₁₉H₂₇N₂O+

SMILES:

O=Cc1c2c3CC([NH+](CCC)CCC)CCc3ccc2[nH]c1

InChI:

InChI=1/C19H26N2O/c1-3-9-21(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(13-22)12-20-18/h6,8,12-13,16,20H,3-5,7,9-11H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9248 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -3.03302	SlogP: 2.54254	Reactive groups: 1

Topological Properties
Globularity: 0.213383	Sterimol/B1: 2.42717	Sterimol/B2: 2.55715	Sterimol/B3: 6.3096
Sterimol/B4: 7.63177	Sterimol/L: 14.2983

Surface and Volume Properties
Accessible surface: 580.004	Positive charged surface: 400.72	Negative charged surface: 173.864	Volume: 323.625
Hydrophobic surface: 420.657	Hydrophilic surface: 159.347

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:

MMs03075972
PUBCHEM-ZINC03782839