MMsINC Database Search


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MMsINC code: MMs01173579

Type: Neutral
Formula: C₂₂H₃₁N₃O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C(C)(C)C)CCCC(=O)N1CCN(CC1)C(=O)C

InChI:

InChI=1/C22H31N3O4/c1-16(26)23-10-12-24(13-11-23)20(27)6-5-9-25-18-14-17(22(2,3)4)7-8-19(18)29-15-21(25)28/h7-8,14H,5-6,9-13,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.093 kcal/mol

Physical Properties
Molecular Weight: 401.507 g/mol	logS: -4.07283	SlogP: 2.1804	Reactive groups: 0

Topological Properties
Globularity: 0.0702471	Sterimol/B1: 2.32287	Sterimol/B2: 4.13195	Sterimol/B3: 5.47454
Sterimol/B4: 7.91418	Sterimol/L: 18.331

Surface and Volume Properties
Accessible surface: 681.201	Positive charged surface: 491.378	Negative charged surface: 189.822	Volume: 396.25
Hydrophobic surface: 519.019	Hydrophilic surface: 162.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.