MMsINC Database Search


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MMsINC code: MMs01191163

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NCc1ncccc1)c1n(Cc2cc(ccc2)C)c(C)c(CC)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.923 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -4.07521	SlogP: 4.88183	Reactive groups: 0

Topological Properties
Globularity: 0.141913	Sterimol/B1: 2.81639	Sterimol/B2: 5.01549	Sterimol/B3: 5.29814
Sterimol/B4: 7.05117	Sterimol/L: 16.1295

Surface and Volume Properties
Accessible surface: 614.023	Positive charged surface: 403.258	Negative charged surface: 210.765	Volume: 377.5
Hydrophobic surface: 529.737	Hydrophilic surface: 84.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.