MMsINC Database Search


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

MMsINC code: MMs00281635

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(N(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H23N3O2/c1-14-4-8-18(9-5-14)23-13-15(12-19(23)24)20(25)21-16-6-10-17(11-7-16)22(2)3/h4-11,15H,12-13H2,1-3H3,(H,21,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3757 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.66598	SlogP: 3.05262	Reactive groups: 0

Topological Properties
Globularity: 0.0207247	Sterimol/B1: 2.54599	Sterimol/B2: 2.84445	Sterimol/B3: 4.02464
Sterimol/B4: 5.85151	Sterimol/L: 20.2243

Surface and Volume Properties
Accessible surface: 623.238	Positive charged surface: 429.489	Negative charged surface: 193.75	Volume: 338.25
Hydrophobic surface: 550.639	Hydrophilic surface: 72.599

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.