MMsINC Database Search


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MMsINC code: MMs02393574

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C1N(c2c(cc(C)c(c2)C)C(C1)(C)C)C

InChI:

InChI=1/C14H19NO/c1-9-6-11-12(7-10(9)2)15(5)13(16)8-14(11,3)4/h6-7H,8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8817 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.52505	SlogP: 2.94754	Reactive groups: 0

Topological Properties
Globularity: 0.117372	Sterimol/B1: 2.73627	Sterimol/B2: 3.38472	Sterimol/B3: 3.49482
Sterimol/B4: 7.0971	Sterimol/L: 10.9929

Surface and Volume Properties
Accessible surface: 435.194	Positive charged surface: 292.344	Negative charged surface: 142.85	Volume: 232.125
Hydrophobic surface: 364.948	Hydrophilic surface: 70.246

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.