MMsINC Database Search


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MMsINC code: MMs02857979

Type: Neutral
Formula: C₁₃H₂₁N

SMILES:

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

InChI:

InChI=1/C13H21N/c1-10(2)13(14-11(3)4)12-8-6-5-7-9-12/h5-11,13-14H,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0165 kcal/mol

Physical Properties
Molecular Weight: 191.318 g/mol	logS: -2.51055	SlogP: 3.4772	Reactive groups: 0

Topological Properties
Globularity: 0.291058	Sterimol/B1: 2.49601	Sterimol/B2: 2.55966	Sterimol/B3: 5.17892
Sterimol/B4: 6.34578	Sterimol/L: 12.1903

Surface and Volume Properties
Accessible surface: 436.17	Positive charged surface: 284.642	Negative charged surface: 151.528	Volume: 224.125
Hydrophobic surface: 355.954	Hydrophilic surface: 80.216

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

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

MMs02857980
PUBCHEM-ZINC02027707