MMsINC Database Search


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MMsINC code: MMs01379171

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)Nc1cc(ccc1C)C)CCC2

InChI:

InChI=1/C20H19N3O2/c1-12-5-6-13(2)16(10-12)22-19(24)14-7-8-15-17(11-14)21-18-4-3-9-23(18)20(15)25/h5-8,10-11H,3-4,9H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1073 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.92237	SlogP: 3.83534	Reactive groups: 0

Topological Properties
Globularity: 0.0158359	Sterimol/B1: 2.03347	Sterimol/B2: 2.38753	Sterimol/B3: 3.4598
Sterimol/B4: 7.55947	Sterimol/L: 18.3006

Surface and Volume Properties
Accessible surface: 589.63	Positive charged surface: 372.29	Negative charged surface: 217.34	Volume: 322.375
Hydrophobic surface: 500.866	Hydrophilic surface: 88.764

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.