MMsINC Database Search


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

MMsINC code: MMs01797612

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(C)C

InChI:

InChI=1/C23H23N3O2/c1-14(2)13-24-23(27)20-12-18-17-6-4-5-7-19(17)25-22(18)21(26-20)15-8-10-16(28-3)11-9-15/h4-12,14,25H,13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7065 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.73868	SlogP: 4.7775	Reactive groups: 0

Topological Properties
Globularity: 0.0296168	Sterimol/B1: 2.85349	Sterimol/B2: 3.73462	Sterimol/B3: 7.01959
Sterimol/B4: 8.80616	Sterimol/L: 16.8694

Surface and Volume Properties
Accessible surface: 672.475	Positive charged surface: 425.429	Negative charged surface: 233.031	Volume: 370.875
Hydrophobic surface: 554.26	Hydrophilic surface: 118.215

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.