MMsINC Database Search


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

MMsINC code: MMs02920465

Type: Neutral
Formula: C₂₄H₂₃N₅O

SMILES:

O=C(N\N=C\c1cn(nc1C)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C24H23N5O/c1-15-9-10-18(11-16(15)2)23-12-21(20-7-5-6-8-22(20)26-23)24(30)27-25-13-19-14-29(4)28-17(19)3/h5-14H,1-4H3,(H,27,30)/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.928 kcal/mol

Physical Properties
Molecular Weight: 397.482 g/mol	logS: -6.11315	SlogP: 4.68366	Reactive groups: 0

Topological Properties
Globularity: 0.00542289	Sterimol/B1: 2.30652	Sterimol/B2: 2.44854	Sterimol/B3: 2.50956
Sterimol/B4: 11.8751	Sterimol/L: 19.7119

Surface and Volume Properties
Accessible surface: 707.354	Positive charged surface: 436.09	Negative charged surface: 261.222	Volume: 395.5
Hydrophobic surface: 595.072	Hydrophilic surface: 112.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.