MMsINC Database Search


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MMsINC code: MMs02649164

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

Oc1cc(ccc1)C[NH+](C)C1CCCCC1

InChI:

InChI=1/C14H21NO/c1-15(13-7-3-2-4-8-13)11-12-6-5-9-14(16)10-12/h5-6,9-10,13,16H,2-4,7-8,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2409 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -2.34113	SlogP: 2.006	Reactive groups: 0

Topological Properties
Globularity: 0.0789199	Sterimol/B1: 2.21381	Sterimol/B2: 2.5067	Sterimol/B3: 3.83779
Sterimol/B4: 6.20887	Sterimol/L: 14.3022

Surface and Volume Properties
Accessible surface: 463.979	Positive charged surface: 350.571	Negative charged surface: 113.408	Volume: 245.25
Hydrophobic surface: 389.154	Hydrophilic surface: 74.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02649163
PUBCHEM-ZINC00277505