MMsINC Database Search


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MMsINC code: MMs02643440

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OC1CC[NH+](CC1)Cc1cc(ccc1C)C

InChI:

InChI=1/C14H21NO/c1-11-3-4-12(2)13(9-11)10-15-7-5-14(16)6-8-15/h3-4,9,14,16H,5-8,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8736 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -2.52962	SlogP: 1.10944	Reactive groups: 0

Topological Properties
Globularity: 0.130425	Sterimol/B1: 2.37648	Sterimol/B2: 3.49889	Sterimol/B3: 3.50466
Sterimol/B4: 7.07873	Sterimol/L: 12.9299

Surface and Volume Properties
Accessible surface: 463.296	Positive charged surface: 336.796	Negative charged surface: 126.5	Volume: 245.875
Hydrophobic surface: 399.285	Hydrophilic surface: 64.011

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:

MMs02643439
PUBCHEM-ZINC00237065