MMsINC Database Search


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MMsINC code: MMs03021263

Type: Ionized
Formula: C₁₄H₂₄NO+

SMILES:

OC(C(C[NH+](C)C)c1ccccc1)(CC)C

InChI:

InChI=1/C14H23NO/c1-5-14(2,16)13(11-15(3)4)12-9-7-6-8-10-12/h6-10,13,16H,5,11H2,1-4H3/p+1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9842 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -1.82162	SlogP: 1.0757	Reactive groups: 0

Topological Properties
Globularity: 0.236536	Sterimol/B1: 2.21925	Sterimol/B2: 3.56844	Sterimol/B3: 3.88234
Sterimol/B4: 8.0162	Sterimol/L: 12.1306

Surface and Volume Properties
Accessible surface: 467.309	Positive charged surface: 359.579	Negative charged surface: 107.729	Volume: 257.125
Hydrophobic surface: 365.909	Hydrophilic surface: 101.4

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

search links for this molecule:

Parent related molecule:

MMs03021262
PUBCHEM-ZINC03609200