MMsINC Database Search


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MMsINC code: MMs02640159

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O=C1N(CCCC(=O)N2CCc3c2cccc3)C(=O)c2ncccc12

InChI:

InChI=1/C19H17N3O3/c23-16(21-12-9-13-5-1-2-7-15(13)21)8-4-11-22-18(24)14-6-3-10-20-17(14)19(22)25/h1-3,5-7,10H,4,8-9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4562 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -2.98751	SlogP: 2.04707	Reactive groups: 0

Topological Properties
Globularity: 0.040191	Sterimol/B1: 2.77962	Sterimol/B2: 3.84193	Sterimol/B3: 4.1517
Sterimol/B4: 6.52051	Sterimol/L: 18.3467

Surface and Volume Properties
Accessible surface: 583.683	Positive charged surface: 365.221	Negative charged surface: 218.462	Volume: 313.875
Hydrophobic surface: 442.772	Hydrophilic surface: 140.911

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.