MMsINC Database Search


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MMsINC code: MMs02314609

Type: Tautomer
Formula: C₁₆H₁₉N

SMILES:

NCC(CC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19N/c1-2-16(13-17,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.521 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -3.47072	SlogP: 3.3414	Reactive groups: 0

Topological Properties
Globularity: 0.386332	Sterimol/B1: 2.32279	Sterimol/B2: 3.32204	Sterimol/B3: 5.56085
Sterimol/B4: 6.78118	Sterimol/L: 11.695

Surface and Volume Properties
Accessible surface: 440.931	Positive charged surface: 282.462	Negative charged surface: 158.469	Volume: 248.5
Hydrophobic surface: 381.633	Hydrophilic surface: 59.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02314608
NCID-ZINC01680303