MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01050377

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4264 kcal/mol

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

Topological Properties
Globularity: 0.0851411	Sterimol/B1: 3.59376	Sterimol/B2: 4.10304	Sterimol/B3: 4.85844
Sterimol/B4: 6.1995	Sterimol/L: 17.1069

Surface and Volume Properties
Accessible surface: 617.308	Positive charged surface: 402.708	Negative charged surface: 214.6	Volume: 339.75
Hydrophobic surface: 506.676	Hydrophilic surface: 110.632

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.