MMsINC Database Search


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MMsINC code: MMs02505585

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1CC(OCc2ccccc2)C(N(Cc2ccccc2)C1=O)C

InChI:

InChI=1/C19H21NO3/c1-15-18(22-13-17-10-6-3-7-11-17)14-23-19(21)20(15)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3998 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.88843	SlogP: 4.1455	Reactive groups: 0

Topological Properties
Globularity: 0.109979	Sterimol/B1: 2.49792	Sterimol/B2: 4.23467	Sterimol/B3: 4.25083
Sterimol/B4: 5.91311	Sterimol/L: 17.0612

Surface and Volume Properties
Accessible surface: 559.782	Positive charged surface: 349.035	Negative charged surface: 210.747	Volume: 311.5
Hydrophobic surface: 482.783	Hydrophilic surface: 76.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.