MMsINC Database Search


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

MMsINC code: MMs00235531

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H23N3O3/c1-26-16-11-15(12-17(13-16)27-2)21(25)24-9-7-14(8-10-24)20-22-18-5-3-4-6-19(18)23-20/h3-6,11-14H,7-10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9981 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.03361	SlogP: 3.5999	Reactive groups: 0

Topological Properties
Globularity: 0.110341	Sterimol/B1: 2.47078	Sterimol/B2: 3.19108	Sterimol/B3: 6.13737
Sterimol/B4: 6.90785	Sterimol/L: 18.2694

Surface and Volume Properties
Accessible surface: 637.066	Positive charged surface: 452.566	Negative charged surface: 184.5	Volume: 354.25
Hydrophobic surface: 546.742	Hydrophilic surface: 90.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.