MMsINC Database Search


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

MMsINC code: MMs03452833

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1ncc(cc1)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C24H21N3O/c1-15-8-11-23(25-14-15)27-24(28)20-13-22(18-10-9-16(2)17(3)12-18)26-21-7-5-4-6-19(20)21/h4-14H,1-3H3,(H,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.715 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.50002	SlogP: 5.47436	Reactive groups: 0

Topological Properties
Globularity: 0.00524091	Sterimol/B1: 2.48838	Sterimol/B2: 2.48858	Sterimol/B3: 3.76003
Sterimol/B4: 9.72342	Sterimol/L: 18.4519

Surface and Volume Properties
Accessible surface: 661.398	Positive charged surface: 387.726	Negative charged surface: 263.15	Volume: 368.5
Hydrophobic surface: 597.008	Hydrophilic surface: 64.39

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.