MMsINC Database Search


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MMsINC code: MMs01196203

Type: Neutral
Formula: C₂₇H₂₇N₃O

SMILES:

O=C(N(Cc1ccccc1-c1ccccc1)Cc1ccccc1C)c1nn(C)c(c1)C

InChI:

InChI=1/C27H27N3O/c1-20-11-7-8-14-23(20)18-30(27(31)26-17-21(2)29(3)28-26)19-24-15-9-10-16-25(24)22-12-5-4-6-13-22/h4-17H,18-19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.441 kcal/mol

Physical Properties
Molecular Weight: 409.533 g/mol	logS: -6.65748	SlogP: 6.43854	Reactive groups: 0

Topological Properties
Globularity: 0.344697	Sterimol/B1: 4.98661	Sterimol/B2: 5.33387	Sterimol/B3: 5.43642
Sterimol/B4: 9.33392	Sterimol/L: 13.4249

Surface and Volume Properties
Accessible surface: 675.379	Positive charged surface: 411.014	Negative charged surface: 262.55	Volume: 421.75
Hydrophobic surface: 642.584	Hydrophilic surface: 32.795

Pharmacophoric Properties
Hydrogen bond donors: 0	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.