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MMsINC code: MMs02354097

Type: Tautomer
Formula: C₁₅H₂₁N

SMILES:

N(CC1CC1)C(Cc1ccccc1)CC=C

InChI:

InChI=1/C15H21N/c1-2-6-15(16-12-14-9-10-14)11-13-7-4-3-5-8-13/h2-5,7-8,14-16H,1,6,9-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.028 kcal/mol

Physical Properties
Molecular Weight: 215.34 g/mol	logS: -2.50716	SlogP: 3.17337	Reactive groups: 0

Topological Properties
Globularity: 0.164802	Sterimol/B1: 2.097	Sterimol/B2: 3.45295	Sterimol/B3: 3.51568
Sterimol/B4: 9.24709	Sterimol/L: 12.6349

Surface and Volume Properties
Accessible surface: 487.982	Positive charged surface: 320.667	Negative charged surface: 167.315	Volume: 253.375
Hydrophobic surface: 394.531	Hydrophilic surface: 93.451

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

search links for this molecule:

Parent related molecule:

MMs02354096
NCID-ZINC01731200