MMsINC Database Search


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MMsINC code: MMs00167390

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-14-16-9-5-6-10-17(16)19(24)22(21-14)13-18(23)20-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1524 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.09476	SlogP: 2.22527	Reactive groups: 0

Topological Properties
Globularity: 0.0649538	Sterimol/B1: 2.17594	Sterimol/B2: 3.29099	Sterimol/B3: 4.50391
Sterimol/B4: 7.40624	Sterimol/L: 18.3525

Surface and Volume Properties
Accessible surface: 601.078	Positive charged surface: 366.517	Negative charged surface: 234.561	Volume: 316.375
Hydrophobic surface: 503.59	Hydrophilic surface: 97.488

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.