MMsINC Database Search


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MMsINC code: MMs03160633

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C(NNC(=O)CCc1ccccc1)c1[nH]c2c(cc(cc2)C)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0432 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.44353	SlogP: 2.87009	Reactive groups: 0

Topological Properties
Globularity: 0.0200713	Sterimol/B1: 3.61623	Sterimol/B2: 3.61896	Sterimol/B3: 3.88873
Sterimol/B4: 4.40297	Sterimol/L: 21.6706

Surface and Volume Properties
Accessible surface: 614.964	Positive charged surface: 346.318	Negative charged surface: 263.018	Volume: 316
Hydrophobic surface: 487.316	Hydrophilic surface: 127.648

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.