MMsINC Database Search


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MMsINC code: MMs01027993

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H18N4O2/c1-12-5-7-14(8-6-12)10-18-16(22)11-21-17(23)15-4-3-9-20(15)13(2)19-21/h3-9H,10-11H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7691 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.07976	SlogP: 2.01662	Reactive groups: 0

Topological Properties
Globularity: 0.0273059	Sterimol/B1: 2.79017	Sterimol/B2: 3.67366	Sterimol/B3: 4.72657
Sterimol/B4: 4.73295	Sterimol/L: 18.7373

Surface and Volume Properties
Accessible surface: 594.331	Positive charged surface: 350.606	Negative charged surface: 243.725	Volume: 300.5
Hydrophobic surface: 458.073	Hydrophilic surface: 136.258

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.