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MMsINC code: MMs03182019

Type: Ionized
Formula: C₁₇H₂₅N₂O+

SMILES:

O(C)C1CCCCC1[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H24N2O/c1-20-17-9-5-4-8-16(17)18-11-10-13-12-19-15-7-3-2-6-14(13)15/h2-3,6-7,12,16-19H,4-5,8-11H2,1H3/p+1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3679 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -2.55092	SlogP: 2.23137	Reactive groups: 0

Topological Properties
Globularity: 0.108816	Sterimol/B1: 2.52474	Sterimol/B2: 3.10993	Sterimol/B3: 5.70059
Sterimol/B4: 5.95911	Sterimol/L: 15.4507

Surface and Volume Properties
Accessible surface: 553.45	Positive charged surface: 422.959	Negative charged surface: 126.225	Volume: 295
Hydrophobic surface: 486.591	Hydrophilic surface: 66.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03182018
PUBCHEM-ZINC04891777