MMsINC Database Search


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MMsINC code: MMs00840396

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2NC(CC)C)cc1

InChI:

InChI=1/C18H24N2O3/c1-5-12(4)20-17-14-10-13(22-6-2)8-9-16(14)19-11-15(17)18(21)23-7-3/h8-12H,5-7H2,1-4H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.626 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.7126	SlogP: 4.0206	Reactive groups: 0

Topological Properties
Globularity: 0.040352	Sterimol/B1: 2.31701	Sterimol/B2: 2.472	Sterimol/B3: 4.40758
Sterimol/B4: 8.75236	Sterimol/L: 18.0883

Surface and Volume Properties
Accessible surface: 590.161	Positive charged surface: 431.629	Negative charged surface: 154.425	Volume: 321.125
Hydrophobic surface: 457.045	Hydrophilic surface: 133.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.