MMsINC Database Search


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MMsINC code: MMs00839691

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C20H17N3O2/c1-21-16-13-23(15-11-7-4-8-12-15)18(14-9-5-3-6-10-14)17(16)19(24)22(2)20(21)25/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1632 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.28219	SlogP: 3.7861	Reactive groups: 0

Topological Properties
Globularity: 0.0647299	Sterimol/B1: 2.06657	Sterimol/B2: 3.06794	Sterimol/B3: 3.37384
Sterimol/B4: 9.08764	Sterimol/L: 14.1869

Surface and Volume Properties
Accessible surface: 556.581	Positive charged surface: 364.958	Negative charged surface: 191.623	Volume: 317.625
Hydrophobic surface: 482.443	Hydrophilic surface: 74.138

Pharmacophoric Properties
Hydrogen bond donors: 0	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.