MMsINC Database Search


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MMsINC code: MMs02305404

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(N(C)C)NCc1ccccc1

InChI:

InChI=1/C10H14N2O/c1-12(2)10(13)11-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.07724 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.26624	SlogP: 1.7242	Reactive groups: 0

Topological Properties
Globularity: 0.112543	Sterimol/B1: 3.41998	Sterimol/B2: 3.61965	Sterimol/B3: 3.62141
Sterimol/B4: 3.92664	Sterimol/L: 13.0698

Surface and Volume Properties
Accessible surface: 413.093	Positive charged surface: 301.216	Negative charged surface: 111.877	Volume: 193.375
Hydrophobic surface: 367.096	Hydrophilic surface: 45.997

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.