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MMsINC code: MMs00605653

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C18H17N3O3/c22-16(19-12-13-6-2-1-3-7-13)10-11-21-18(24)15-9-5-4-8-14(15)17(23)20-21/h1-9H,10-12H2,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9156 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.6543	SlogP: 1.7601	Reactive groups: 0

Topological Properties
Globularity: 0.0616513	Sterimol/B1: 2.23425	Sterimol/B2: 3.41832	Sterimol/B3: 5.25055
Sterimol/B4: 5.40278	Sterimol/L: 18.4246

Surface and Volume Properties
Accessible surface: 590.518	Positive charged surface: 345.173	Negative charged surface: 245.345	Volume: 306.375
Hydrophobic surface: 439.513	Hydrophilic surface: 151.005

Pharmacophoric Properties
Hydrogen bond donors: 2	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.