MMsINC Database Search


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MMsINC code: MMs02855361

Type: Ionized
Formula: C₁₈H₃₀NO+

SMILES:

O(CC[NH+](C)C)C1(CCCCC1C)c1ccccc1C

InChI:

InChI=1/C18H29NO/c1-15-9-5-6-11-17(15)18(20-14-13-19(3)4)12-8-7-10-16(18)2/h5-6,9,11,16H,7-8,10,12-14H2,1-4H3/p+1/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7408 kcal/mol

Physical Properties
Molecular Weight: 276.444 g/mol	logS: -3.52141	SlogP: 2.87302	Reactive groups: 0

Topological Properties
Globularity: 0.319806	Sterimol/B1: 2.39881	Sterimol/B2: 3.47619	Sterimol/B3: 5.56168
Sterimol/B4: 7.75307	Sterimol/L: 12.3447

Surface and Volume Properties
Accessible surface: 517.576	Positive charged surface: 412.543	Negative charged surface: 105.033	Volume: 318
Hydrophobic surface: 459.185	Hydrophilic surface: 58.391

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02855360
PUBCHEM-ZINC02019739