MMsINC Database Search


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MMsINC code: MMs01944308

Type: Neutral
Formula: C₂₇H₂₇N₃O₂

SMILES:

O(CCn1c2c(cc(OC)cc2)c2nc3c(nc12)cccc3)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C27H27N3O2/c1-17(2)20-11-9-18(3)15-25(20)32-14-13-30-24-12-10-19(31-4)16-21(24)26-27(30)29-23-8-6-5-7-22(23)28-26/h5-12,15-17H,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.709 kcal/mol

Physical Properties
Molecular Weight: 425.532 g/mol	logS: -7.95302	SlogP: 6.52352	Reactive groups: 0

Topological Properties
Globularity: 0.162698	Sterimol/B1: 2.04909	Sterimol/B2: 7.7046	Sterimol/B3: 8.01306
Sterimol/B4: 8.51346	Sterimol/L: 15.7894

Surface and Volume Properties
Accessible surface: 759.023	Positive charged surface: 500.211	Negative charged surface: 253.608	Volume: 427
Hydrophobic surface: 667.395	Hydrophilic surface: 91.628

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.