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MMsINC code: MMs01036946

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)Nc2c(cccc2C)C)cc1

InChI:

InChI=1/C20H23N3O2/c1-13-5-4-6-14(2)19(13)23-20(24)21-10-9-15-12-22-18-8-7-16(25-3)11-17(15)18/h4-8,11-12,22H,9-10H2,1-3H3,(H2,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9188 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.91878	SlogP: 4.15751	Reactive groups: 0

Topological Properties
Globularity: 0.0465113	Sterimol/B1: 2.67341	Sterimol/B2: 3.06581	Sterimol/B3: 4.22945
Sterimol/B4: 8.02875	Sterimol/L: 17.5984

Surface and Volume Properties
Accessible surface: 631.401	Positive charged surface: 423.481	Negative charged surface: 203.361	Volume: 339.5
Hydrophobic surface: 524.777	Hydrophilic surface: 106.624

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.