MMsINC Database Search


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MMsINC code: MMs02887928

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C\1N(CC=C)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)CCC)cccc2

InChI:

InChI=1/C19H19N3O3/c1-3-9-21-12-13(14-7-5-6-8-16(14)21)11-15-17(23)20-19(25)22(10-4-2)18(15)24/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,23,25)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8933 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.91423	SlogP: 2.9655	Reactive groups: 0

Topological Properties
Globularity: 0.0800104	Sterimol/B1: 2.3151	Sterimol/B2: 3.35915	Sterimol/B3: 4.80512
Sterimol/B4: 9.39765	Sterimol/L: 15.7494

Surface and Volume Properties
Accessible surface: 591.041	Positive charged surface: 361.186	Negative charged surface: 224.994	Volume: 324
Hydrophobic surface: 385.452	Hydrophilic surface: 205.589

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.