MMsINC Database Search


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MMsINC code: MMs02734713

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)Cc2ccccc2)cc1)CC(C)(C)C

InChI:

InChI=1/C24H31N3O2/c1-24(2,3)18-23(29)27-15-13-26(14-16-27)21-11-9-20(10-12-21)25-22(28)17-19-7-5-4-6-8-19/h4-12H,13-18H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.257 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -5.31396	SlogP: 3.95257	Reactive groups: 0

Topological Properties
Globularity: 0.0364356	Sterimol/B1: 3.204	Sterimol/B2: 4.60056	Sterimol/B3: 4.65183
Sterimol/B4: 4.66143	Sterimol/L: 21.9668

Surface and Volume Properties
Accessible surface: 714.603	Positive charged surface: 498.625	Negative charged surface: 215.977	Volume: 406.125
Hydrophobic surface: 601.311	Hydrophilic surface: 113.292

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.