MMsINC Database Search


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MMsINC code: MMs01377022

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

Oc1ccccc1N1CCN(CC1)C(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C19H21N3O3/c23-17-9-5-4-8-16(17)21-10-12-22(13-11-21)18(24)14-20-19(25)15-6-2-1-3-7-15/h1-9,23H,10-14H2,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.993 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.10623	SlogP: 1.4708	Reactive groups: 0

Topological Properties
Globularity: 0.054176	Sterimol/B1: 3.4959	Sterimol/B2: 3.78758	Sterimol/B3: 4.08225
Sterimol/B4: 4.69223	Sterimol/L: 19.7305

Surface and Volume Properties
Accessible surface: 610.03	Positive charged surface: 387.572	Negative charged surface: 222.458	Volume: 329
Hydrophobic surface: 477.428	Hydrophilic surface: 132.602

Pharmacophoric Properties
Hydrogen bond donors: 2	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.