MMsINC Database Search


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MMsINC code: MMs01730837

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O1C(CN(CC1C)c1nc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C20H21N3O/c1-14-12-23(13-15(2)24-14)20-17-10-6-7-11-18(17)21-19(22-20)16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.037 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -6.00465	SlogP: 3.9104	Reactive groups: 0

Topological Properties
Globularity: 0.120828	Sterimol/B1: 2.45741	Sterimol/B2: 5.16542	Sterimol/B3: 5.90719
Sterimol/B4: 7.35363	Sterimol/L: 14.6977

Surface and Volume Properties
Accessible surface: 581.164	Positive charged surface: 356.501	Negative charged surface: 214.13	Volume: 321.625
Hydrophobic surface: 496.174	Hydrophilic surface: 84.99

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.