MMsINC Database Search


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MMsINC code: MMs01107139

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)\C=C\c2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C25H23N3O2/c1-16(2)19-9-6-18(7-10-19)8-13-23(29)27-21-12-11-20(15-17(21)3)25-28-24-22(30-25)5-4-14-26-24/h4-16H,1-3H3,(H,27,29)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.22 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -9.29267	SlogP: 5.97352	Reactive groups: 0

Topological Properties
Globularity: 0.0113768	Sterimol/B1: 2.07345	Sterimol/B2: 3.11813	Sterimol/B3: 3.87831
Sterimol/B4: 7.4326	Sterimol/L: 24.2874

Surface and Volume Properties
Accessible surface: 717.49	Positive charged surface: 437.572	Negative charged surface: 279.918	Volume: 393.375
Hydrophobic surface: 581.36	Hydrophilic surface: 136.13

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.