MMsINC Database Search


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MMsINC code: MMs01050375

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C20H23N3O2/c1-13(2)10-17(19(24)22-18-11-14(3)8-9-21-18)23-12-15-6-4-5-7-16(15)20(23)25/h4-9,11,13,17H,10,12H2,1-3H3,(H,21,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6251 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.63031	SlogP: 3.66562	Reactive groups: 0

Topological Properties
Globularity: 0.0835743	Sterimol/B1: 3.71212	Sterimol/B2: 3.99206	Sterimol/B3: 4.93362
Sterimol/B4: 6.17951	Sterimol/L: 17.2284

Surface and Volume Properties
Accessible surface: 612.262	Positive charged surface: 402.565	Negative charged surface: 209.697	Volume: 337
Hydrophobic surface: 504.393	Hydrophilic surface: 107.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.