MMsINC Database Search


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MMsINC code: MMs03646784

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(cc1)CC

InChI:

InChI=1/C23H23N3O/c1-3-13-27-19-11-9-17(10-12-19)20-14-22(26-23(25)21(20)15-24)18-7-5-16(4-2)6-8-18/h5-12,14H,3-4,13H2,1-2H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4438 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -6.89987	SlogP: 5.22065	Reactive groups: 0

Topological Properties
Globularity: 0.0269325	Sterimol/B1: 2.36158	Sterimol/B2: 2.52825	Sterimol/B3: 4.22281
Sterimol/B4: 9.40123	Sterimol/L: 19.7877

Surface and Volume Properties
Accessible surface: 663.995	Positive charged surface: 417.937	Negative charged surface: 237.781	Volume: 367.75
Hydrophobic surface: 478.362	Hydrophilic surface: 185.633

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.