MMsINC Database Search


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MMsINC code: MMs02853083

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

O=C1CCCc2c1n(c1c2cccc1)CCC[NH+](C)C

InChI:

InChI=1/C17H22N2O/c1-18(2)11-6-12-19-15-9-4-3-7-13(15)14-8-5-10-16(20)17(14)19/h3-4,7,9H,5-6,8,10-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5631 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -2.36945	SlogP: 1.96127	Reactive groups: 0

Topological Properties
Globularity: 0.068725	Sterimol/B1: 2.22275	Sterimol/B2: 4.47646	Sterimol/B3: 4.52902
Sterimol/B4: 7.36416	Sterimol/L: 13.999

Surface and Volume Properties
Accessible surface: 523.125	Positive charged surface: 406.967	Negative charged surface: 111.057	Volume: 291.25
Hydrophobic surface: 438.638	Hydrophilic surface: 84.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02853082
PUBCHEM-ZINC02017262