MMsINC Database Search


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MMsINC code: MMs00594650

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1CC(Cc2nc(ncc12)NCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-15-7-9-17(10-8-15)18-11-20-19(21(26)12-18)14-24-22(25-20)23-13-16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,23,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0511 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.15531	SlogP: 4.57619	Reactive groups: 0

Topological Properties
Globularity: 0.0475814	Sterimol/B1: 2.55265	Sterimol/B2: 3.42245	Sterimol/B3: 4.04117
Sterimol/B4: 7.98591	Sterimol/L: 19.8336

Surface and Volume Properties
Accessible surface: 637.287	Positive charged surface: 404.787	Negative charged surface: 232.499	Volume: 345.25
Hydrophobic surface: 543.466	Hydrophilic surface: 93.821

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.