MMsINC Database Search


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MMsINC code: MMs00975699

Type: Neutral
Formula: C₂₇H₂₅N₃O₂

SMILES:

O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1cc(OC)ccc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C27H25N3O2/c1-5-32-22-11-12-25-23(15-22)27-24(16-28-25)26(19-7-6-8-21(14-19)31-4)29-30(27)20-10-9-17(2)18(3)13-20/h6-16H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.001 kcal/mol

Physical Properties
Molecular Weight: 423.516 g/mol	logS: -7.745	SlogP: 6.26484	Reactive groups: 0

Topological Properties
Globularity: 0.035084	Sterimol/B1: 3.25085	Sterimol/B2: 3.92859	Sterimol/B3: 4.78473
Sterimol/B4: 8.67881	Sterimol/L: 19.6128

Surface and Volume Properties
Accessible surface: 728.819	Positive charged surface: 475.706	Negative charged surface: 244.171	Volume: 419.75
Hydrophobic surface: 651.999	Hydrophilic surface: 76.82

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.