MMsINC Database Search


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MMsINC code: MMs01192341

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O1CCN(CC1)C(=O)CC(c1ccccc1OC)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C23H26N2O3/c1-24-16-20(17-7-3-5-9-21(17)24)19(18-8-4-6-10-22(18)27-2)15-23(26)25-11-13-28-14-12-25/h3-10,16,19H,11-15H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.197 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -3.53664	SlogP: 3.9269	Reactive groups: 0

Topological Properties
Globularity: 0.293413	Sterimol/B1: 3.06913	Sterimol/B2: 3.68528	Sterimol/B3: 7.68947
Sterimol/B4: 8.20042	Sterimol/L: 15.2674

Surface and Volume Properties
Accessible surface: 655.456	Positive charged surface: 492.612	Negative charged surface: 158.07	Volume: 377.875
Hydrophobic surface: 621.594	Hydrophilic surface: 33.862

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

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Ions/Tautomers related molecules: no related molecules available.