MMsINC Database Search


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

MMsINC code: MMs03258113

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C19H24N2O3/c1-13-7-14(2)11-21(10-13)18(22)12-24-19(23)8-15-9-20-17-6-4-3-5-16(15)17/h3-6,9,13-14,20H,7-8,10-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5693 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.34225	SlogP: 2.75807	Reactive groups: 1

Topological Properties
Globularity: 0.0664875	Sterimol/B1: 2.31555	Sterimol/B2: 3.28582	Sterimol/B3: 4.92803
Sterimol/B4: 6.5193	Sterimol/L: 18.3111

Surface and Volume Properties
Accessible surface: 605.938	Positive charged surface: 404.422	Negative charged surface: 197.365	Volume: 327.5
Hydrophobic surface: 456.032	Hydrophilic surface: 149.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.