MMsINC Database Search


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MMsINC code: MMs00975599

Type: Neutral
Formula: C₂₇H₂₅N₃O₂

SMILES:

O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1ccc(OC)cc1)-c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.685 kcal/mol

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

Topological Properties
Globularity: 0.0333394	Sterimol/B1: 3.5688	Sterimol/B2: 3.73584	Sterimol/B3: 3.91756
Sterimol/B4: 9.52997	Sterimol/L: 20.192

Surface and Volume Properties
Accessible surface: 729.221	Positive charged surface: 476.299	Negative charged surface: 243.981	Volume: 418.625
Hydrophobic surface: 652.385	Hydrophilic surface: 76.836

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.