MMsINC Database Search


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MMsINC code: MMs03751172

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(C)c1ccccc1-c1c(-c2ccc(cc2)C(C)C)c(C#N)c(nc1C)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.567 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -7.2307	SlogP: 5.3099	Reactive groups: 0

Topological Properties
Globularity: 0.205174	Sterimol/B1: 4.23652	Sterimol/B2: 5.40476	Sterimol/B3: 5.67131
Sterimol/B4: 7.25747	Sterimol/L: 14.5083

Surface and Volume Properties
Accessible surface: 618.132	Positive charged surface: 420.277	Negative charged surface: 196.731	Volume: 368.125
Hydrophobic surface: 438.501	Hydrophilic surface: 179.631

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.