MMsINC Database Search


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MMsINC code: MMs00594789

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1nc(ccc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H20N2O/c1-12-6-5-7-15(18-12)19-16(20)13-8-10-14(11-9-13)17(2,3)4/h5-11H,1-4H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7864 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.74096	SlogP: 3.93982	Reactive groups: 0

Topological Properties
Globularity: 0.0283373	Sterimol/B1: 2.19863	Sterimol/B2: 3.60005	Sterimol/B3: 3.64652
Sterimol/B4: 6.2867	Sterimol/L: 16.2956

Surface and Volume Properties
Accessible surface: 531.634	Positive charged surface: 329.007	Negative charged surface: 202.627	Volume: 281.25
Hydrophobic surface: 429.252	Hydrophilic surface: 102.382

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: no related molecules available.