MMsINC Database Search


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MMsINC code: MMs01765792

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)c1ncccc1)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C25H23N3O2/c1-16-7-9-19-14-20(24(29)27-23(19)12-16)15-28(21-10-8-17(2)18(3)13-21)25(30)22-6-4-5-11-26-22/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)=186.854 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.19966	SlogP: 4.68936	Reactive groups: 0

Topological Properties
Globularity: 0.112058	Sterimol/B1: 2.37201	Sterimol/B2: 3.20567	Sterimol/B3: 5.10505
Sterimol/B4: 10.531	Sterimol/L: 16.3023

Surface and Volume Properties
Accessible surface: 654.008	Positive charged surface: 398.254	Negative charged surface: 255.754	Volume: 386.25
Hydrophobic surface: 567.114	Hydrophilic surface: 86.894

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.