MMsINC Database Search


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MMsINC code: MMs00650872

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1nccc(c1)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C24H21N3O/c1-15-10-11-25-23(12-15)27-24(28)20-14-22(18-9-8-16(2)17(3)13-18)26-21-7-5-4-6-19(20)21/h4-14H,1-3H3,(H,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.141 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.81347	SlogP: 5.47436	Reactive groups: 0

Topological Properties
Globularity: 0.00573213	Sterimol/B1: 2.17154	Sterimol/B2: 2.33404	Sterimol/B3: 2.62172
Sterimol/B4: 11.4072	Sterimol/L: 17.5157

Surface and Volume Properties
Accessible surface: 655.904	Positive charged surface: 388.036	Negative charged surface: 257.337	Volume: 367
Hydrophobic surface: 592.873	Hydrophilic surface: 63.031

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.