MMsINC Database Search


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

MMsINC code: MMs03094717

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O1CCN(CC1)C(=O)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C

InChI:

InChI=1/C21H23N3O2/c1-16-6-5-9-24-19(15-22-21(16)24)18(17-7-3-2-4-8-17)14-20(25)23-10-12-26-13-11-23/h2-9,15,18H,10-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8527 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -2.70306	SlogP: 3.1515	Reactive groups: 0

Topological Properties
Globularity: 0.137125	Sterimol/B1: 2.71576	Sterimol/B2: 3.73195	Sterimol/B3: 5.22689
Sterimol/B4: 8.19057	Sterimol/L: 16.5472

Surface and Volume Properties
Accessible surface: 612.792	Positive charged surface: 426.482	Negative charged surface: 186.31	Volume: 346.875
Hydrophobic surface: 566.198	Hydrophilic surface: 46.594

Pharmacophoric Properties
Hydrogen bond donors: 0	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.