MMsINC Database Search


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

MMsINC code: MMs03083731

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C1N(CCCO)C(=O)c2c3c1ccc(N1CCCCC1)c3ccc2

InChI:

InChI=1/C20H22N2O3/c23-13-5-12-22-19(24)15-7-4-6-14-17(21-10-2-1-3-11-21)9-8-16(18(14)15)20(22)25/h4,6-9,23H,1-3,5,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2099 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.4934	SlogP: 2.8085	Reactive groups: 0

Topological Properties
Globularity: 0.0520636	Sterimol/B1: 2.49653	Sterimol/B2: 3.64474	Sterimol/B3: 3.66024
Sterimol/B4: 7.45659	Sterimol/L: 18.1471

Surface and Volume Properties
Accessible surface: 577.545	Positive charged surface: 401.08	Negative charged surface: 167.034	Volume: 327.25
Hydrophobic surface: 452.966	Hydrophilic surface: 124.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.