MMsINC Database Search


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MMsINC code: MMs02151223

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O=C(NCc1ccc(cc1)C#N)c1n(nc(c1)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C23H24N4O/c1-23(2,3)21-13-20(27(26-21)16-19-7-5-4-6-8-19)22(28)25-15-18-11-9-17(14-24)10-12-18/h4-13H,15-16H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5846 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -4.81941	SlogP: 4.56338	Reactive groups: 0

Topological Properties
Globularity: 0.0901937	Sterimol/B1: 2.34479	Sterimol/B2: 4.01021	Sterimol/B3: 5.08075
Sterimol/B4: 8.49542	Sterimol/L: 17.7232

Surface and Volume Properties
Accessible surface: 684.796	Positive charged surface: 406.736	Negative charged surface: 278.06	Volume: 380.375
Hydrophobic surface: 499.538	Hydrophilic surface: 185.258

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.