MMsINC Database Search


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MMsINC code: MMs00966549

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2cc(ccc2C)C)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-14-8-10-16(3)19(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)=95.7329 kcal/mol

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

Topological Properties
Globularity: 0.23403	Sterimol/B1: 2.1178	Sterimol/B2: 2.58339	Sterimol/B3: 7.51262
Sterimol/B4: 9.43506	Sterimol/L: 14.6595

Surface and Volume Properties
Accessible surface: 600.22	Positive charged surface: 369.871	Negative charged surface: 230.349	Volume: 343.75
Hydrophobic surface: 543.401	Hydrophilic surface: 56.819

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.