MMsINC Database Search


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MMsINC code: MMs00237656

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1ccc(cc1)CN1C(=Nc2c(cc(NC(=O)C)cc2)C1=O)C

InChI:

InChI=1/C25H23N3O3/c1-16-26-24-13-10-21(27-17(2)29)14-23(24)25(30)28(16)15-18-4-6-19(7-5-18)20-8-11-22(31-3)12-9-20/h4-14H,15H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.018 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -6.54693	SlogP: 5.2929	Reactive groups: 0

Topological Properties
Globularity: 0.0547147	Sterimol/B1: 2.16429	Sterimol/B2: 3.34663	Sterimol/B3: 4.81589
Sterimol/B4: 9.86939	Sterimol/L: 20.7874

Surface and Volume Properties
Accessible surface: 702.161	Positive charged surface: 419.696	Negative charged surface: 271.158	Volume: 399.5
Hydrophobic surface: 591.95	Hydrophilic surface: 110.211

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.