MMsINC Database Search


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

MMsINC code: MMs01858999

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccccc1CC)-c1ccc(cc1)C)C

InChI:

InChI=1/C23H23N3O2/c1-5-16-8-6-7-9-18(16)26-14-19-20(22(27)25(4)23(28)24(19)3)21(26)17-12-10-15(2)11-13-17/h6-14H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9295 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.4318	SlogP: 4.65689	Reactive groups: 0

Topological Properties
Globularity: 0.147108	Sterimol/B1: 2.45073	Sterimol/B2: 2.45484	Sterimol/B3: 5.88983
Sterimol/B4: 9.68915	Sterimol/L: 13.9922

Surface and Volume Properties
Accessible surface: 623.864	Positive charged surface: 427.637	Negative charged surface: 196.227	Volume: 372.375
Hydrophobic surface: 536.102	Hydrophilic surface: 87.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.