MMsINC Database Search


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MMsINC code: MMs01391284

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

o1cccc1CNC(=O)c1ccccc1NCC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C22H21N3O3/c26-21(25-12-11-16-6-1-4-10-20(16)25)15-23-19-9-3-2-8-18(19)22(27)24-14-17-7-5-13-28-17/h1-10,13,23H,11-12,14-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.779 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.92125	SlogP: 3.47717	Reactive groups: 0

Topological Properties
Globularity: 0.0170378	Sterimol/B1: 3.17461	Sterimol/B2: 3.21143	Sterimol/B3: 4.81705
Sterimol/B4: 6.14348	Sterimol/L: 19.9929

Surface and Volume Properties
Accessible surface: 661.775	Positive charged surface: 382.794	Negative charged surface: 278.981	Volume: 360.375
Hydrophobic surface: 566.357	Hydrophilic surface: 95.418

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