MMsINC Database Search


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MMsINC code: MMs00824232

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C)c1c2nc(N3CCC(CC3)C(OCC)=O)cc(c2ccc1)C

InChI:

InChI=1/C19H24N2O3/c1-4-24-19(22)14-8-10-21(11-9-14)17-12-13(2)15-6-5-7-16(23-3)18(15)20-17/h5-7,12,14H,4,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.485 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.78063	SlogP: 3.33132	Reactive groups: 0

Topological Properties
Globularity: 0.0293392	Sterimol/B1: 2.4884	Sterimol/B2: 4.35955	Sterimol/B3: 5.42713
Sterimol/B4: 6.36657	Sterimol/L: 18.6408

Surface and Volume Properties
Accessible surface: 608.318	Positive charged surface: 454.213	Negative charged surface: 149.189	Volume: 325.75
Hydrophobic surface: 521.034	Hydrophilic surface: 87.284

Pharmacophoric Properties
Hydrogen bond donors: 0	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.