MMsINC Database Search


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MMsINC code: MMs01698644

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cc(NC(=O)c2cc3CCCCc3cc2)cc(OC)c1

InChI:

InChI=1/C19H21NO3/c1-22-17-10-16(11-18(12-17)23-2)20-19(21)15-8-7-13-5-3-4-6-14(13)9-15/h7-12H,3-6H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6828 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.33187	SlogP: 3.83484	Reactive groups: 0

Topological Properties
Globularity: 0.0224044	Sterimol/B1: 2.2473	Sterimol/B2: 2.52624	Sterimol/B3: 3.7815
Sterimol/B4: 6.75468	Sterimol/L: 17.9577

Surface and Volume Properties
Accessible surface: 578.824	Positive charged surface: 424.362	Negative charged surface: 154.463	Volume: 308.5
Hydrophobic surface: 521.194	Hydrophilic surface: 57.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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.