MMsINC Database Search


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MMsINC code: MMs01936603

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O=C1N(C=Nc2c1cccc2)C(CC)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H19N3O3/c1-3-18(19(25)22-15-10-8-14(9-11-15)13(2)24)23-12-21-17-7-5-4-6-16(17)20(23)26/h4-12,18H,3H2,1-2H3,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3055 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.81942	SlogP: 3.4221	Reactive groups: 0

Topological Properties
Globularity: 0.0712723	Sterimol/B1: 2.15113	Sterimol/B2: 2.34876	Sterimol/B3: 5.00487
Sterimol/B4: 8.04058	Sterimol/L: 17.6651

Surface and Volume Properties
Accessible surface: 597.645	Positive charged surface: 341.945	Negative charged surface: 255.7	Volume: 331.125
Hydrophobic surface: 453.247	Hydrophilic surface: 144.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.