MMsINC Database Search


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

MMsINC code: MMs01300790

Type: Neutral
Formula: C₂₄H₂₃N₅O

SMILES:

O=Cc1c-2c(n(c1C)-c1ccc(cc1)C)CCc1c-2nn(c1)-c1nc(cc(n1)C)C

InChI:

InChI=1/C24H23N5O/c1-14-5-8-19(9-6-14)29-17(4)20(13-30)22-21(29)10-7-18-12-28(27-23(18)22)24-25-15(2)11-16(3)26-24/h5-6,8-9,11-13H,7,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.742 kcal/mol

Physical Properties
Molecular Weight: 397.482 g/mol	logS: -5.39168	SlogP: 4.26472	Reactive groups: 1

Topological Properties
Globularity: 0.0249298	Sterimol/B1: 3.33565	Sterimol/B2: 3.3881	Sterimol/B3: 3.60931
Sterimol/B4: 7.53331	Sterimol/L: 19.8607

Surface and Volume Properties
Accessible surface: 696.567	Positive charged surface: 456.947	Negative charged surface: 234.472	Volume: 391.625
Hydrophobic surface: 572.966	Hydrophilic surface: 123.601

Pharmacophoric Properties
Hydrogen bond donors: 0	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.