MMsINC Database Search


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MMsINC code: MMs03164064

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N(CC(=O)N)C(c2c1cccc2)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H19N3O2/c1-12-18(15-9-5-6-10-16(15)22(12)2)19-13-7-3-4-8-14(13)20(25)23(19)11-17(21)24/h3-10,19H,11H2,1-2H3,(H2,21,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2717 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.09118	SlogP: 2.97192	Reactive groups: 0

Topological Properties
Globularity: 0.516579	Sterimol/B1: 2.00003	Sterimol/B2: 6.10559	Sterimol/B3: 6.32602
Sterimol/B4: 8.49025	Sterimol/L: 11.9559

Surface and Volume Properties
Accessible surface: 559.616	Positive charged surface: 337.554	Negative charged surface: 220.599	Volume: 323.5
Hydrophobic surface: 421.689	Hydrophilic surface: 137.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.