MMsINC Database Search


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MMsINC code: MMs00975989

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O1CC(N=C1c1n(ccc1)Cc1ccc(OC)cc1)(C)C

InChI:

InChI=1/C17H20N2O2/c1-17(2)12-21-16(18-17)15-5-4-10-19(15)11-13-6-8-14(20-3)9-7-13/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.683 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -2.97307	SlogP: 3.3668	Reactive groups: 0

Topological Properties
Globularity: 0.0699567	Sterimol/B1: 2.24391	Sterimol/B2: 3.46299	Sterimol/B3: 5.52785
Sterimol/B4: 5.97763	Sterimol/L: 17.2204

Surface and Volume Properties
Accessible surface: 553.979	Positive charged surface: 380.997	Negative charged surface: 172.983	Volume: 291
Hydrophobic surface: 466.683	Hydrophilic surface: 87.296

Pharmacophoric Properties
Hydrogen bond donors: 0	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.