MMsINC Database Search


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

MMsINC code: MMs00507867

Type: Tautomer
Formula: C₂₃H₂₅N₃O₃

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCN2CCNCC2)C1=O)c1ccccc1

InChI:

InChI=1/C23H25N3O3/c27-21(18-9-5-2-6-10-18)19-20(17-7-3-1-4-8-17)26(23(29)22(19)28)16-15-25-13-11-24-12-14-25/h1-10,20,24,28H,11-16H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.049 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -3.67627	SlogP: 2.2656	Reactive groups: 1

Topological Properties
Globularity: 0.174279	Sterimol/B1: 2.50542	Sterimol/B2: 3.05061	Sterimol/B3: 7.75322
Sterimol/B4: 9.54268	Sterimol/L: 16.9788

Surface and Volume Properties
Accessible surface: 668.376	Positive charged surface: 443.992	Negative charged surface: 224.384	Volume: 382.125
Hydrophobic surface: 531.53	Hydrophilic surface: 136.846

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00507866
CHEMBLOCK-ZINC00716685