MMsINC Database Search


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MMsINC code: MMs01763697

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)c1cc(ccc1C)C)cccc2C

InChI:

InChI=1/C25H23N3O2/c1-16-9-10-17(2)22(12-16)28(25(30)20-8-5-11-26-14-20)15-21-13-19-7-4-6-18(3)23(19)27-24(21)29/h4-14H,15H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.867 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.41984	SlogP: 4.68936	Reactive groups: 0

Topological Properties
Globularity: 0.211794	Sterimol/B1: 2.51007	Sterimol/B2: 3.28471	Sterimol/B3: 6.91596
Sterimol/B4: 7.93292	Sterimol/L: 15.0982

Surface and Volume Properties
Accessible surface: 641.608	Positive charged surface: 416.007	Negative charged surface: 225.601	Volume: 391.375
Hydrophobic surface: 564.036	Hydrophilic surface: 77.572

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.