MMsINC Database Search


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MMsINC code: MMs00840391

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C)c1c2ncc(C(OCC)=O)c(N3CCC(CC3)C)c2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.164 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.92952	SlogP: 3.6564	Reactive groups: 0

Topological Properties
Globularity: 0.0764194	Sterimol/B1: 1.9714	Sterimol/B2: 3.55391	Sterimol/B3: 3.6938
Sterimol/B4: 11.6538	Sterimol/L: 14.3795

Surface and Volume Properties
Accessible surface: 590.767	Positive charged surface: 466.62	Negative charged surface: 121.436	Volume: 325.875
Hydrophobic surface: 488.153	Hydrophilic surface: 102.614

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.