MMsINC Database Search


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MMsINC code: MMs01686363

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8733 kcal/mol

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

Topological Properties
Globularity: 0.0408013	Sterimol/B1: 3.23381	Sterimol/B2: 3.51092	Sterimol/B3: 4.50614
Sterimol/B4: 5.7577	Sterimol/L: 20.6186

Surface and Volume Properties
Accessible surface: 666.135	Positive charged surface: 403.117	Negative charged surface: 263.017	Volume: 362.375
Hydrophobic surface: 534.406	Hydrophilic surface: 131.729

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.