MMsINC Database Search


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MMsINC code: MMs03003977

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NC(C)(C)C)c1ccc(N)cc1

InChI:

InChI=1/C11H16N2O/c1-11(2,3)13-10(14)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3961 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.23352	SlogP: 1.7971	Reactive groups: 0

Topological Properties
Globularity: 0.0657121	Sterimol/B1: 2.37523	Sterimol/B2: 3.223	Sterimol/B3: 4.42038
Sterimol/B4: 4.874	Sterimol/L: 13.1295

Surface and Volume Properties
Accessible surface: 413.395	Positive charged surface: 266.647	Negative charged surface: 146.747	Volume: 202.25
Hydrophobic surface: 275.584	Hydrophilic surface: 137.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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.