MMsINC Database Search


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MMsINC code: MMs00272909

Type: Tautomer
Formula: C₁₄H₂₁N

SMILES:

N(CC1(CCCC1)c1ccccc1)(C)C

InChI:

InChI=1/C14H21N/c1-15(2)12-14(10-6-7-11-14)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.826 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -2.64974	SlogP: 3.06	Reactive groups: 0

Topological Properties
Globularity: 0.301634	Sterimol/B1: 2.09405	Sterimol/B2: 2.89715	Sterimol/B3: 4.12329
Sterimol/B4: 7.58228	Sterimol/L: 10.9698

Surface and Volume Properties
Accessible surface: 422.469	Positive charged surface: 324.961	Negative charged surface: 97.5076	Volume: 231.125
Hydrophobic surface: 422.233	Hydrophilic surface: 0.23599999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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:

MMs00272908
ASINEX-ZINC02483478