MMsINC Database Search


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MMsINC code: MMs02241735

Type: Tautomer
Formula: C₁₄H₂₁N

SMILES:

N1(Cc2ccccc2)C(CCCC1C)C

InChI:

InChI=1/C14H21N/c1-12-7-6-8-13(2)15(12)11-14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0935 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -2.6649	SlogP: 3.7159	Reactive groups: 0

Topological Properties
Globularity: 0.286923	Sterimol/B1: 2.39708	Sterimol/B2: 2.76544	Sterimol/B3: 4.7757
Sterimol/B4: 7.25978	Sterimol/L: 11.0304

Surface and Volume Properties
Accessible surface: 413.441	Positive charged surface: 288.91	Negative charged surface: 124.531	Volume: 228.75
Hydrophobic surface: 370.582	Hydrophilic surface: 42.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02241734
NCID-ZINC01585346