MMsINC Database Search


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MMsINC code: MMs03028224

Type: Neutral
Formula: C₁₃H₂₁N

SMILES:

N(CCC(C)(C)c1ccccc1)(C)C

InChI:

InChI=1/C13H21N/c1-13(2,10-11-14(3)4)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3981 kcal/mol

Physical Properties
Molecular Weight: 191.318 g/mol	logS: -2.55001	SlogP: 2.9159	Reactive groups: 0

Topological Properties
Globularity: 0.103753	Sterimol/B1: 2.23397	Sterimol/B2: 2.71712	Sterimol/B3: 4.92158
Sterimol/B4: 5.81013	Sterimol/L: 13.3338

Surface and Volume Properties
Accessible surface: 436.117	Positive charged surface: 321.737	Negative charged surface: 114.38	Volume: 225.625
Hydrophobic surface: 400.129	Hydrophilic surface: 35.988

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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Ions/Tautomers related molecules

MMs03028225
PUBCHEM-ZINC03632633