MMsINC Database Search


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MMsINC code: MMs01686364

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N2CCc3c(C2)cccc3)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C22H23N3O3/c26-20(24-13-12-17-8-4-5-9-18(17)14-24)15-25-21(27)19(23-22(25)28)11-10-16-6-2-1-3-7-16/h1-9,19H,10-15H2,(H,23,28)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2317 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.08398	SlogP: 2.39084	Reactive groups: 0

Topological Properties
Globularity: 0.0470072	Sterimol/B1: 2.5639	Sterimol/B2: 3.3345	Sterimol/B3: 4.4668
Sterimol/B4: 6.53302	Sterimol/L: 19.5721

Surface and Volume Properties
Accessible surface: 653.016	Positive charged surface: 399.229	Negative charged surface: 253.787	Volume: 363.5
Hydrophobic surface: 524.142	Hydrophilic surface: 128.874

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.