MMsINC Database Search


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MMsINC code: MMs00927038

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)C(C(=O)NC(C)C)C

InChI:

InChI=1/C17H20N2O2/c1-12(2)18-17(21)13(3)19-11-7-10-15(19)16(20)14-8-5-4-6-9-14/h4-13H,1-3H3,(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1506 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.10204	SlogP: 2.9002	Reactive groups: 0

Topological Properties
Globularity: 0.0994411	Sterimol/B1: 3.01245	Sterimol/B2: 4.77728	Sterimol/B3: 5.1774
Sterimol/B4: 5.18993	Sterimol/L: 15.991

Surface and Volume Properties
Accessible surface: 544.45	Positive charged surface: 323.582	Negative charged surface: 220.868	Volume: 290.75
Hydrophobic surface: 415.585	Hydrophilic surface: 128.865

Pharmacophoric Properties
Hydrogen bond donors: 1	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.