MMsINC Database Search


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MMsINC code: MMs00553423

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C1N(CCO)C(=O)c2c3c1ccc(N1CCCCCC1)c3ccc2

InChI:

InChI=1/C20H22N2O3/c23-13-12-22-19(24)15-7-5-6-14-17(21-10-3-1-2-4-11-21)9-8-16(18(14)15)20(22)25/h5-9,23H,1-4,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.163 kcal/mol

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

Topological Properties
Globularity: 0.0758681	Sterimol/B1: 2.47692	Sterimol/B2: 3.67132	Sterimol/B3: 4.05391
Sterimol/B4: 7.37989	Sterimol/L: 16.3521

Surface and Volume Properties
Accessible surface: 557.016	Positive charged surface: 391.151	Negative charged surface: 156.445	Volume: 325.5
Hydrophobic surface: 447.607	Hydrophilic surface: 109.409

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

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Ions/Tautomers related molecules: no related molecules available.