MMsINC Database Search


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MMsINC code: MMs01540066

Type: Neutral
Formula: C₂₂H₃₃N₃O₃

SMILES:

O=C1N(CC(=O)N(Cc2ccccc2)C(C)(C)C)C(=O)NC1(CCC)CCC

InChI:

InChI=1/C22H33N3O3/c1-6-13-22(14-7-2)19(27)24(20(28)23-22)16-18(26)25(21(3,4)5)15-17-11-9-8-10-12-17/h8-12H,6-7,13-16H2,1-5H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6734 kcal/mol

Physical Properties
Molecular Weight: 387.524 g/mol	logS: -4.939	SlogP: 3.9709	Reactive groups: 0

Topological Properties
Globularity: 0.151164	Sterimol/B1: 2.72848	Sterimol/B2: 3.19972	Sterimol/B3: 5.61662
Sterimol/B4: 8.33494	Sterimol/L: 16.1262

Surface and Volume Properties
Accessible surface: 653.759	Positive charged surface: 427.309	Negative charged surface: 226.45	Volume: 396.125
Hydrophobic surface: 478.641	Hydrophilic surface: 175.118

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.