MMsINC Database Search


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

MMsINC code: MMs00912009

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc2c(nc(N3CCCCC3)cc2C)cc1

InChI:

InChI=1/C23H25N3O2/c1-16-13-22(26-11-4-3-5-12-26)25-21-10-9-18(15-20(16)21)24-23(27)17-7-6-8-19(14-17)28-2/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.582 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.46053	SlogP: 4.79442	Reactive groups: 0

Topological Properties
Globularity: 0.0178696	Sterimol/B1: 2.21296	Sterimol/B2: 2.86464	Sterimol/B3: 3.54413
Sterimol/B4: 7.47024	Sterimol/L: 21.4612

Surface and Volume Properties
Accessible surface: 666.235	Positive charged surface: 467.83	Negative charged surface: 193.735	Volume: 373.625
Hydrophobic surface: 593.665	Hydrophilic surface: 72.57

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: no related molecules available.