MMsINC Database Search


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MMsINC code: MMs02539620

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

OC=1CC(CC(=O)C=1\C=N\CCc1ccc(O)cc1)(C)C

InChI:

InChI=1/C17H21NO3/c1-17(2)9-15(20)14(16(21)10-17)11-18-8-7-12-3-5-13(19)6-4-12/h3-6,11,19-20H,7-10H2,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0654 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -2.85101	SlogP: 3.20667	Reactive groups: 1

Topological Properties
Globularity: 0.0363754	Sterimol/B1: 2.0816	Sterimol/B2: 3.21047	Sterimol/B3: 4.83646
Sterimol/B4: 4.98497	Sterimol/L: 18.2168

Surface and Volume Properties
Accessible surface: 553.588	Positive charged surface: 358.391	Negative charged surface: 195.198	Volume: 289.75
Hydrophobic surface: 381.395	Hydrophilic surface: 172.193

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.