MMsINC Database Search


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MMsINC code: MMs01964176

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C1N(C=CC=C1)CCc1nc2cc(NC(=O)c3cc(ccc3)C)ccc2n1C

InChI:

InChI=1/C23H22N4O2/c1-16-6-5-7-17(14-16)23(29)24-18-9-10-20-19(15-18)25-21(26(20)2)11-13-27-12-4-3-8-22(27)28/h3-10,12,14-15H,11,13H2,1-2H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6737 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.00316	SlogP: 3.94779	Reactive groups: 0

Topological Properties
Globularity: 0.0126685	Sterimol/B1: 2.42559	Sterimol/B2: 2.53742	Sterimol/B3: 3.56464
Sterimol/B4: 8.39536	Sterimol/L: 21.2628

Surface and Volume Properties
Accessible surface: 682.967	Positive charged surface: 413.018	Negative charged surface: 269.95	Volume: 379.125
Hydrophobic surface: 591.66	Hydrophilic surface: 91.307

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.