MMsINC Database Search


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MMsINC code: MMs02840188

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O(C(=O)N(C)C)c1ccccc1CN

InChI:

InChI=1/C10H14N2O2/c1-12(2)10(13)14-9-6-4-3-5-8(9)7-11/h3-6H,7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1077 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.13119	SlogP: 1.4721	Reactive groups: 0

Topological Properties
Globularity: 0.14704	Sterimol/B1: 2.37017	Sterimol/B2: 3.49571	Sterimol/B3: 4.5099
Sterimol/B4: 5.56594	Sterimol/L: 12.1855

Surface and Volume Properties
Accessible surface: 413.035	Positive charged surface: 305.633	Negative charged surface: 107.402	Volume: 195.75
Hydrophobic surface: 323.781	Hydrophilic surface: 89.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02840189
PUBCHEM-ZINC01997630