MMsINC Database Search


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MMsINC code: MMs02403331

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1ccc(N(C)C)cc1)C

InChI:

InChI=1/C10H14N2O/c1-8(13)11-9-4-6-10(7-5-9)12(2)3/h4-7H,1-3H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.646 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.52174	SlogP: 1.711	Reactive groups: 0

Topological Properties
Globularity: 0.0242012	Sterimol/B1: 2.52007	Sterimol/B2: 2.73331	Sterimol/B3: 3.48559
Sterimol/B4: 4.12103	Sterimol/L: 13.1465

Surface and Volume Properties
Accessible surface: 397.683	Positive charged surface: 290.435	Negative charged surface: 107.249	Volume: 185.375
Hydrophobic surface: 345.09	Hydrophilic surface: 52.593

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

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Ions/Tautomers related molecules: no related molecules available.