MMsINC Database Search


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MMsINC code: MMs01180896

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

o1cc(cc1)C(=O)N(Cc1ccccc1)CCC(=O)NC(CC)C

InChI:

InChI=1/C19H24N2O3/c1-3-15(2)20-18(22)9-11-21(13-16-7-5-4-6-8-16)19(23)17-10-12-24-14-17/h4-8,10,12,14-15H,3,9,11,13H2,1-2H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7674 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.70225	SlogP: 3.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0645945	Sterimol/B1: 3.31095	Sterimol/B2: 3.77014	Sterimol/B3: 5.54337
Sterimol/B4: 5.7771	Sterimol/L: 16.3224

Surface and Volume Properties
Accessible surface: 602.035	Positive charged surface: 350.979	Negative charged surface: 251.056	Volume: 330.25
Hydrophobic surface: 483.854	Hydrophilic surface: 118.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.