MMsINC Database Search


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MMsINC code: MMs00362827

Type: Tautomer
Formula: C₁₉H₂₃N

SMILES:

N(C(CC=C)(C)c1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C19H23N/c1-4-14-19(3,18-12-10-16(2)11-13-18)20-15-17-8-6-5-7-9-17/h4-13,20H,1,14-15H2,2-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3416 kcal/mol

Physical Properties
Molecular Weight: 265.4 g/mol	logS: -4.38601	SlogP: 5.15402	Reactive groups: 0

Topological Properties
Globularity: 0.167142	Sterimol/B1: 2.52819	Sterimol/B2: 3.39315	Sterimol/B3: 5.20293
Sterimol/B4: 6.99639	Sterimol/L: 15.0144

Surface and Volume Properties
Accessible surface: 537.033	Positive charged surface: 312.252	Negative charged surface: 224.78	Volume: 301.625
Hydrophobic surface: 476.127	Hydrophilic surface: 60.906

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00362826
ASINEX-ZINC04713341