MMsINC Database Search


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MMsINC code: MMs00638779

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

Oc1c2ncccc2ccc1C(Nc1ncccc1)c1cc(ccc1C)C

InChI:

InChI=1/C23H21N3O/c1-15-8-9-16(2)19(14-15)22(26-20-7-3-4-12-24-20)18-11-10-17-6-5-13-25-21(17)23(18)27/h3-14,22,27H,1-2H3,(H,24,26)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.339 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -4.94469	SlogP: 5.24924	Reactive groups: 0

Topological Properties
Globularity: 0.196237	Sterimol/B1: 2.09777	Sterimol/B2: 2.62607	Sterimol/B3: 6.78145
Sterimol/B4: 8.73582	Sterimol/L: 15.1869

Surface and Volume Properties
Accessible surface: 619.624	Positive charged surface: 389.796	Negative charged surface: 224.635	Volume: 354
Hydrophobic surface: 539.726	Hydrophilic surface: 79.898

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

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Ions/Tautomers related molecules: no related molecules available.