MMsINC Database Search


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MMsINC code: MMs00242297

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

OC1(CCN(CC1)C(=O)Nc1ccc(cc1)C(OC)=O)c1cccnc1

InChI:

InChI=1/C19H21N3O4/c1-26-17(23)14-4-6-16(7-5-14)21-18(24)22-11-8-19(25,9-12-22)15-3-2-10-20-13-15/h2-7,10,13,25H,8-9,11-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9859 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -2.56353	SlogP: 2.6952	Reactive groups: 0

Topological Properties
Globularity: 0.0616248	Sterimol/B1: 2.41613	Sterimol/B2: 3.59163	Sterimol/B3: 4.87329
Sterimol/B4: 5.11797	Sterimol/L: 20.1021

Surface and Volume Properties
Accessible surface: 612.829	Positive charged surface: 436.085	Negative charged surface: 176.744	Volume: 330.625
Hydrophobic surface: 495.696	Hydrophilic surface: 117.133

Pharmacophoric Properties
Hydrogen bond donors: 2	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.