MMsINC Database Search


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MMsINC code: MMs00941784

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CC)c1ccc(cc1)CNc1ncc(n1C)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5583 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.87236	SlogP: 4.7321	Reactive groups: 0

Topological Properties
Globularity: 0.0230353	Sterimol/B1: 3.01825	Sterimol/B2: 3.50536	Sterimol/B3: 3.96458
Sterimol/B4: 5.55288	Sterimol/L: 22.5164

Surface and Volume Properties
Accessible surface: 645.289	Positive charged surface: 470.452	Negative charged surface: 174.837	Volume: 343
Hydrophobic surface: 561.471	Hydrophilic surface: 83.818

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.