MMsINC Database Search


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MMsINC code: MMs00547767

Type: Ionized
Formula: C₁₅H₂₂NO+

SMILES:

OC1(CC[NH+](CC1)Cc1ccccc1)CC=C

InChI:

InChI=1/C15H21NO/c1-2-8-15(17)9-11-16(12-10-15)13-14-6-4-3-5-7-14/h2-7,17H,1,8-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7944 kcal/mol

Physical Properties
Molecular Weight: 232.347 g/mol	logS: -2.27338	SlogP: 1.4389	Reactive groups: 0

Topological Properties
Globularity: 0.125192	Sterimol/B1: 2.29596	Sterimol/B2: 3.44052	Sterimol/B3: 4.19367
Sterimol/B4: 6.70504	Sterimol/L: 13.9022

Surface and Volume Properties
Accessible surface: 485.674	Positive charged surface: 338.671	Negative charged surface: 147.004	Volume: 260.25
Hydrophobic surface: 395.052	Hydrophilic surface: 90.622

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:

MMs00547766
CHEMBLOCK-ZINC04343057