MMsINC Database Search


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MMsINC code: MMs03701982

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C(=O)c1cc2n(ccc2cc1)CC(=O)N1C(CCCC1C)C)C

InChI:

InChI=1/C19H24N2O3/c1-13-5-4-6-14(2)21(13)18(22)12-20-10-9-15-7-8-16(11-17(15)20)19(23)24-3/h7-11,13-14H,4-6,12H2,1-3H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.235 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.42567	SlogP: 3.4838	Reactive groups: 0

Topological Properties
Globularity: 0.116945	Sterimol/B1: 2.61547	Sterimol/B2: 2.88636	Sterimol/B3: 6.01034
Sterimol/B4: 8.40545	Sterimol/L: 16.0859

Surface and Volume Properties
Accessible surface: 595.321	Positive charged surface: 408.619	Negative charged surface: 181.043	Volume: 326.625
Hydrophobic surface: 491.334	Hydrophilic surface: 103.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.