MMsINC Database Search


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MMsINC code: MMs03883053

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

OCC(NC(=O)c1nc2c(cc1)cccc2)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C22H21N3O3/c26-14-20(22(28)25-12-11-15-5-1-2-7-17(15)13-25)24-21(27)19-10-9-16-6-3-4-8-18(16)23-19/h1-10,20,26H,11-14H2,(H,24,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.47 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.08828	SlogP: 2.17677	Reactive groups: 0

Topological Properties
Globularity: 0.0384011	Sterimol/B1: 3.46832	Sterimol/B2: 3.54152	Sterimol/B3: 4.80977
Sterimol/B4: 5.51685	Sterimol/L: 19.9977

Surface and Volume Properties
Accessible surface: 646.907	Positive charged surface: 393.023	Negative charged surface: 248.349	Volume: 358.75
Hydrophobic surface: 514.824	Hydrophilic surface: 132.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.