MMsINC Database Search


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MMsINC code: MMs00848332

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C(c1ccccc1C(=O)NCCc1ccccc1)c1[nH]ccn1

InChI:

InChI=1/C19H17N3O2/c23-17(18-20-12-13-21-18)15-8-4-5-9-16(15)19(24)22-11-10-14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,20,21)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.726 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -3.86923	SlogP: 2.61317	Reactive groups: 0

Topological Properties
Globularity: 0.0760031	Sterimol/B1: 3.88063	Sterimol/B2: 4.06391	Sterimol/B3: 5.80471
Sterimol/B4: 6.35435	Sterimol/L: 15.8297

Surface and Volume Properties
Accessible surface: 591.008	Positive charged surface: 352.865	Negative charged surface: 238.143	Volume: 310.625
Hydrophobic surface: 475.909	Hydrophilic surface: 115.099

Pharmacophoric Properties
Hydrogen bond donors: 3	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.