MMsINC Database Search


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MMsINC code: MMs00861420

Type: Neutral
Formula: C₂₅H₂₅N₃O₃

SMILES:

o1nc(NC(=O)c2cc(nc3c2cccc3)-c2cc(OCC)ccc2)cc1C(C)(C)C

InChI:

InChI=1/C25H25N3O3/c1-5-30-17-10-8-9-16(13-17)21-14-19(18-11-6-7-12-20(18)26-21)24(29)27-23-15-22(31-28-23)25(2,3)4/h6-15H,5H2,1-4H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.733 kcal/mol

Physical Properties
Molecular Weight: 415.493 g/mol	logS: -6.59249	SlogP: 5.8383	Reactive groups: 0

Topological Properties
Globularity: 0.0142455	Sterimol/B1: 3.50602	Sterimol/B2: 3.72065	Sterimol/B3: 4.44511
Sterimol/B4: 8.39919	Sterimol/L: 21.8085

Surface and Volume Properties
Accessible surface: 721.553	Positive charged surface: 425.496	Negative charged surface: 285.941	Volume: 405.375
Hydrophobic surface: 547.81	Hydrophilic surface: 173.743

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.