MMsINC Database Search


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MMsINC code: MMs01946341

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1NC(c2c1cccc2)CC(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C20H23N3O2/c1-3-23(4-2)15-11-9-14(10-12-15)21-19(24)13-18-16-7-5-6-8-17(16)20(25)22-18/h5-12,18H,3-4,13H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.096 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.11359	SlogP: 3.4416	Reactive groups: 0

Topological Properties
Globularity: 0.0554866	Sterimol/B1: 2.18714	Sterimol/B2: 4.03571	Sterimol/B3: 4.07575
Sterimol/B4: 6.68325	Sterimol/L: 18.7734

Surface and Volume Properties
Accessible surface: 618.946	Positive charged surface: 398.763	Negative charged surface: 220.183	Volume: 338
Hydrophobic surface: 449.839	Hydrophilic surface: 169.107

Pharmacophoric Properties
Hydrogen bond donors: 2	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.