MMsINC Database Search


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MMsINC code: MMs03522373

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3C)c(ncc1)NCCC(C)C)C

InChI:

InChI=1/C23H27N3O/c1-13(2)8-10-24-23-21-15(4)20-18-12-16(27-5)6-7-19(18)26-22(20)14(3)17(21)9-11-25-23/h6-7,9,11-13,26H,8,10H2,1-5H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.994 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.49311	SlogP: 5.95274	Reactive groups: 0

Topological Properties
Globularity: 0.0184375	Sterimol/B1: 2.1933	Sterimol/B2: 2.71627	Sterimol/B3: 3.3005
Sterimol/B4: 11.3169	Sterimol/L: 16.8586

Surface and Volume Properties
Accessible surface: 646.481	Positive charged surface: 443.836	Negative charged surface: 180.603	Volume: 369.625
Hydrophobic surface: 561.82	Hydrophilic surface: 84.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.