MMsINC Database Search


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MMsINC code: MMs02947097

Type: Neutral
Formula: C₂₅H₂₂N₄O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1cc(nc2c1cc(cc2C)C)-c1ccncc1

InChI:

InChI=1/C25H22N4O2/c1-15-12-16(2)24-21(13-15)22(14-23(29-24)18-8-10-26-11-9-18)25(31)28-20-6-4-19(5-7-20)27-17(3)30/h4-14H,1-3H3,(H,27,30)(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.77 kcal/mol

Physical Properties
Molecular Weight: 410.477 g/mol	logS: -5.92429	SlogP: 5.12434	Reactive groups: 0

Topological Properties
Globularity: 0.0133957	Sterimol/B1: 2.11418	Sterimol/B2: 3.04221	Sterimol/B3: 3.17435
Sterimol/B4: 12.4107	Sterimol/L: 19.0119

Surface and Volume Properties
Accessible surface: 703.583	Positive charged surface: 431.32	Negative charged surface: 262.041	Volume: 396.25
Hydrophobic surface: 592.964	Hydrophilic surface: 110.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.