MMsINC Database Search


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MMsINC code: MMs02183026

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8836 kcal/mol

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

Topological Properties
Globularity: 0.126716	Sterimol/B1: 2.70711	Sterimol/B2: 3.4459	Sterimol/B3: 4.29894
Sterimol/B4: 7.07963	Sterimol/L: 13.4624

Surface and Volume Properties
Accessible surface: 476.084	Positive charged surface: 314.688	Negative charged surface: 161.397	Volume: 256.875
Hydrophobic surface: 388.939	Hydrophilic surface: 87.145

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.