MMsINC Database Search


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

MMsINC code: MMs01255235

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O=C(NCC(=O)N1CCN(CC1)C\C=C\c1ccccc1)c1ccccc1C

InChI:

InChI=1/C23H27N3O2/c1-19-8-5-6-12-21(19)23(28)24-18-22(27)26-16-14-25(15-17-26)13-7-11-20-9-3-2-4-10-20/h2-12H,13-18H2,1H3,(H,24,28)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.993 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -4.39196	SlogP: 2.58242	Reactive groups: 0

Topological Properties
Globularity: 0.0156823	Sterimol/B1: 2.36585	Sterimol/B2: 3.24481	Sterimol/B3: 3.56352
Sterimol/B4: 7.97085	Sterimol/L: 22.773

Surface and Volume Properties
Accessible surface: 697.25	Positive charged surface: 455.987	Negative charged surface: 241.264	Volume: 384.5
Hydrophobic surface: 615.475	Hydrophilic surface: 81.775

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01255236
ENAMINE-ZINC02620832