MMsINC Database Search


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MMsINC code: MMs03716825

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1c(CCC)c(nc(N)c1C#N)C

InChI:

InChI=1/C23H23N3O/c1-3-7-20-16(2)26-23(25)21(14-24)22(20)18-10-12-19(13-11-18)27-15-17-8-5-4-6-9-17/h4-6,8-13H,3,7,15H2,1-2H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4635 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -6.25877	SlogP: 5.30877	Reactive groups: 0

Topological Properties
Globularity: 0.0462826	Sterimol/B1: 2.07589	Sterimol/B2: 3.23412	Sterimol/B3: 4.09412
Sterimol/B4: 9.87365	Sterimol/L: 18.4725

Surface and Volume Properties
Accessible surface: 652.318	Positive charged surface: 400.188	Negative charged surface: 250.761	Volume: 364
Hydrophobic surface: 485.769	Hydrophilic surface: 166.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.