MMsINC Database Search


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MMsINC code: MMs01623491

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(Nc1ccc(cc1)CC)Cn1c2c(nc1\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C25H23N3O/c1-2-19-12-15-21(16-13-19)26-25(29)18-28-23-11-7-6-10-22(23)27-24(28)17-14-20-8-4-3-5-9-20/h3-17H,2,18H2,1H3,(H,26,29)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4985 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.76326	SlogP: 5.67417	Reactive groups: 0

Topological Properties
Globularity: 0.0924173	Sterimol/B1: 3.01258	Sterimol/B2: 4.62799	Sterimol/B3: 6.22062
Sterimol/B4: 9.75091	Sterimol/L: 15.8944

Surface and Volume Properties
Accessible surface: 712.471	Positive charged surface: 411.763	Negative charged surface: 300.708	Volume: 390
Hydrophobic surface: 636.124	Hydrophilic surface: 76.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.