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MMsINC code: MMs00719092

Type: Ionized
Formula: C₁₇H₂₈NO+

SMILES:

O(CCC[NH2+]C(CC)C)c1c(cccc1C)CC=C

InChI:

InChI=1/C17H27NO/c1-5-9-16-11-7-10-14(3)17(16)19-13-8-12-18-15(4)6-2/h5,7,10-11,15,18H,1,6,8-9,12-13H2,2-4H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7917 kcal/mol

Physical Properties
Molecular Weight: 262.417 g/mol	logS: -3.5544	SlogP: 2.85429	Reactive groups: 0

Topological Properties
Globularity: 0.0911629	Sterimol/B1: 2.29538	Sterimol/B2: 4.70116	Sterimol/B3: 5.51633
Sterimol/B4: 6.42663	Sterimol/L: 16.0376

Surface and Volume Properties
Accessible surface: 583.377	Positive charged surface: 412.449	Negative charged surface: 170.927	Volume: 307.75
Hydrophobic surface: 476.358	Hydrophilic surface: 107.019

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00719091
CHEMBRIDGE-ZINC02822168