MMsINC Database Search


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MMsINC code: MMs01621651

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)Nc1ccccc1)CCCCC2

InChI:

InChI=1/C20H19N3O2/c24-19(21-15-7-3-1-4-8-15)14-10-11-16-17(13-14)22-18-9-5-2-6-12-23(18)20(16)25/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.117 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.69152	SlogP: 3.9987	Reactive groups: 0

Topological Properties
Globularity: 0.0266999	Sterimol/B1: 2.9198	Sterimol/B2: 3.22664	Sterimol/B3: 3.44085
Sterimol/B4: 5.32153	Sterimol/L: 18.5714

Surface and Volume Properties
Accessible surface: 579.051	Positive charged surface: 357.177	Negative charged surface: 221.873	Volume: 318.75
Hydrophobic surface: 492.062	Hydrophilic surface: 86.989

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.