MMsINC Database Search


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MMsINC code: MMs00402460

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(CCNC(=O)Nc1cnc2c(ccc(OC)c2)c1O)c1ccccc1

InChI:

InChI=1/C19H19N3O4/c1-25-14-7-8-15-16(11-14)21-12-17(18(15)23)22-19(24)20-9-10-26-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,21,23)(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.506 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -3.54988	SlogP: 3.1495	Reactive groups: 0

Topological Properties
Globularity: 0.0129862	Sterimol/B1: 2.73516	Sterimol/B2: 3.03324	Sterimol/B3: 3.93729
Sterimol/B4: 5.21179	Sterimol/L: 21.9627

Surface and Volume Properties
Accessible surface: 633.53	Positive charged surface: 435.905	Negative charged surface: 192.419	Volume: 330.75
Hydrophobic surface: 498.526	Hydrophilic surface: 135.004

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.