MMsINC Database Search


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MMsINC code: MMs00320674

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O1CCOc2c1cc1C=C(CN(C(=O)CC)CCCO)C(=O)Nc1c2

InChI:

InChI=1/C18H22N2O5/c1-2-17(22)20(4-3-5-21)11-13-8-12-9-15-16(25-7-6-24-15)10-14(12)19-18(13)23/h8-10,21H,2-7,11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4054 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -2.74932	SlogP: 1.4143	Reactive groups: 0

Topological Properties
Globularity: 0.103589	Sterimol/B1: 2.37631	Sterimol/B2: 2.57043	Sterimol/B3: 5.07514
Sterimol/B4: 9.7362	Sterimol/L: 14.7151

Surface and Volume Properties
Accessible surface: 577.778	Positive charged surface: 429.217	Negative charged surface: 148.561	Volume: 320.125
Hydrophobic surface: 401.777	Hydrophilic surface: 176.001

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

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Ions/Tautomers related molecules: no related molecules available.