MMsINC Database Search


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

MMsINC code: MMs01792697

Type: Neutral
Formula: C₂₇H₂₃N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C

InChI:

InChI=1/C27H23N3O/c1-17-7-11-19(12-8-17)16-28-27(31)24-15-22-21-5-3-4-6-23(21)29-26(22)25(30-24)20-13-9-18(2)10-14-20/h3-15,29H,16H2,1-2H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1921 kcal/mol

Physical Properties
Molecular Weight: 405.501 g/mol	logS: -7.67329	SlogP: 6.19634	Reactive groups: 0

Topological Properties
Globularity: 0.0337674	Sterimol/B1: 3.60608	Sterimol/B2: 3.64453	Sterimol/B3: 6.15136
Sterimol/B4: 7.4393	Sterimol/L: 19.8554

Surface and Volume Properties
Accessible surface: 732.045	Positive charged surface: 406.678	Negative charged surface: 310.296	Volume: 406.75
Hydrophobic surface: 657.039	Hydrophilic surface: 75.006

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.