MMsINC Database Search


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MMsINC code: MMs00830950

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1cc(ccc1)C(Nc1ncccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H21N3O/c1-15-21(18-10-3-4-11-19(18)24-15)22(25-20-12-5-6-13-23-20)16-8-7-9-17(14-16)26-2/h3-14,22,24H,1-2H3,(H,23,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1373 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.42393	SlogP: 5.17692	Reactive groups: 0

Topological Properties
Globularity: 0.315629	Sterimol/B1: 2.37207	Sterimol/B2: 4.99091	Sterimol/B3: 7.01434
Sterimol/B4: 7.48457	Sterimol/L: 15.0654

Surface and Volume Properties
Accessible surface: 602.519	Positive charged surface: 385.597	Negative charged surface: 214.891	Volume: 345.625
Hydrophobic surface: 539.667	Hydrophilic surface: 62.852

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.