MMsINC Database Search


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MMsINC code: MMs02183025

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C1N(C)C(=NC1(CC(C)C)C)c1ccccc1

InChI:

InChI=1/C15H20N2O/c1-11(2)10-15(3)14(18)17(4)13(16-15)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6154 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -3.94257	SlogP: 2.71	Reactive groups: 0

Topological Properties
Globularity: 0.0976816	Sterimol/B1: 2.48945	Sterimol/B2: 3.99943	Sterimol/B3: 4.75145
Sterimol/B4: 5.9681	Sterimol/L: 13.5037

Surface and Volume Properties
Accessible surface: 474.044	Positive charged surface: 311.331	Negative charged surface: 162.713	Volume: 256.625
Hydrophobic surface: 384.098	Hydrophilic surface: 89.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.