MMsINC Database Search


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MMsINC code: MMs02253415

Type: Tautomer
Formula: C₁₆H₁₉N

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7819 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -3.5477	SlogP: 3.8695	Reactive groups: 0

Topological Properties
Globularity: 0.33085	Sterimol/B1: 2.93109	Sterimol/B2: 3.30564	Sterimol/B3: 4.8456
Sterimol/B4: 8.03743	Sterimol/L: 12.2631

Surface and Volume Properties
Accessible surface: 480.598	Positive charged surface: 288.831	Negative charged surface: 191.767	Volume: 253
Hydrophobic surface: 434.556	Hydrophilic surface: 46.042

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:

MMs02253414
NCID-ZINC01600229