MMsINC Database Search


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MMsINC code: MMs01042073

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C17H20N2O3/c1-12-7-9-19(10-8-12)17(20)14-11-16(22-18-14)13-5-3-4-6-15(13)21-2/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8435 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.93922	SlogP: 3.2223	Reactive groups: 0

Topological Properties
Globularity: 0.0629898	Sterimol/B1: 2.24611	Sterimol/B2: 4.77949	Sterimol/B3: 4.93249
Sterimol/B4: 5.25168	Sterimol/L: 17.1534

Surface and Volume Properties
Accessible surface: 562.353	Positive charged surface: 396.739	Negative charged surface: 165.614	Volume: 292
Hydrophobic surface: 484.186	Hydrophilic surface: 78.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.