MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02208252

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H21N3O2/c1-2-14-28-19-7-5-6-17(15-19)23(27)24-18-12-10-16(11-13-18)22-25-20-8-3-4-9-21(20)26-22/h3-13,15H,2,14H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8174 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.03959	SlogP: 5.271	Reactive groups: 0

Topological Properties
Globularity: 0.00770379	Sterimol/B1: 2.70409	Sterimol/B2: 2.967	Sterimol/B3: 3.09531
Sterimol/B4: 6.07837	Sterimol/L: 23.943

Surface and Volume Properties
Accessible surface: 685.48	Positive charged surface: 409.923	Negative charged surface: 275.557	Volume: 367.875
Hydrophobic surface: 584.459	Hydrophilic surface: 101.021

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.