MMsINC Database Search


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

MMsINC code: MMs01963890

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NCCc1[nH]c(nc1)-c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O/c28-24(21-13-11-19(12-14-21)18-7-3-1-4-8-18)25-16-15-22-17-26-23(27-22)20-9-5-2-6-10-20/h1-14,17H,15-16H2,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5599 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -7.22956	SlogP: 4.71617	Reactive groups: 0

Topological Properties
Globularity: 0.0323285	Sterimol/B1: 3.51101	Sterimol/B2: 4.16378	Sterimol/B3: 5.02334
Sterimol/B4: 5.07673	Sterimol/L: 23.6568

Surface and Volume Properties
Accessible surface: 687.677	Positive charged surface: 389.942	Negative charged surface: 286.664	Volume: 369.625
Hydrophobic surface: 617.356	Hydrophilic surface: 70.321

Pharmacophoric Properties
Hydrogen bond donors: 3	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.