MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02232126

Type: Tautomer
Formula: C₁₅H₂₄N₂

SMILES:

N(=C(/NC(C)C)\Cc1ccccc1)/C(C)(C)C

InChI:

InChI=1/C15H24N2/c1-12(2)16-14(17-15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.341 kcal/mol

Physical Properties
Molecular Weight: 232.371 g/mol	logS: -3.3233	SlogP: 3.42407	Reactive groups: 0

Topological Properties
Globularity: 0.300899	Sterimol/B1: 2.2354	Sterimol/B2: 3.15287	Sterimol/B3: 4.52911
Sterimol/B4: 8.85345	Sterimol/L: 12.2351

Surface and Volume Properties
Accessible surface: 487.513	Positive charged surface: 328.481	Negative charged surface: 159.032	Volume: 263.25
Hydrophobic surface: 391.052	Hydrophilic surface: 96.461

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:

MMs02232125
NCID-ZINC01572363