MMsINC Database Search


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MMsINC code: MMs00966481

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2ccc(cc2C)C)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-14-8-10-19(16(3)12-14)24-21-17-6-4-5-7-18(17)22(26)25(21)20-11-9-15(2)13-23-20/h4-13,21,24H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3517 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.69079	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.157582	Sterimol/B1: 2.27358	Sterimol/B2: 3.14906	Sterimol/B3: 5.5871
Sterimol/B4: 10.229	Sterimol/L: 14.6368

Surface and Volume Properties
Accessible surface: 599.475	Positive charged surface: 370.479	Negative charged surface: 228.996	Volume: 343.375
Hydrophobic surface: 544.997	Hydrophilic surface: 54.478

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.