MMsINC Database Search


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MMsINC code: MMs00224547

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O=C1N(Cc2cc(ccc2C)C)C(=Nc2c1cc(NC(=O)C(C)(C)C)cc2)C

InChI:

InChI=1/C23H27N3O2/c1-14-7-8-15(2)17(11-14)13-26-16(3)24-20-10-9-18(12-19(20)21(26)27)25-22(28)23(4,5)6/h7-12H,13H2,1-6H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1461 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.62332	SlogP: 5.26034	Reactive groups: 0

Topological Properties
Globularity: 0.0828251	Sterimol/B1: 2.50276	Sterimol/B2: 2.50465	Sterimol/B3: 6.24641
Sterimol/B4: 8.16812	Sterimol/L: 18.4616

Surface and Volume Properties
Accessible surface: 671.14	Positive charged surface: 417.98	Negative charged surface: 253.16	Volume: 381.625
Hydrophobic surface: 545.517	Hydrophilic surface: 125.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.