MMsINC Database Search


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MMsINC code: MMs01376030

Type: Neutral
Formula: C₂₂H₃₁N₃O₃

SMILES:

O=C1N(CC(=O)N(CC(C)C)CC(C)C)C(=O)NC12CCc1c(C2)cccc1

InChI:

InChI=1/C22H31N3O3/c1-15(2)12-24(13-16(3)4)19(26)14-25-20(27)22(23-21(25)28)10-9-17-7-5-6-8-18(17)11-22/h5-8,15-16H,9-14H2,1-4H3,(H,23,28)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9285 kcal/mol

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -3.77758	SlogP: 2.60644	Reactive groups: 0

Topological Properties
Globularity: 0.0618668	Sterimol/B1: 2.93579	Sterimol/B2: 3.02768	Sterimol/B3: 4.68872
Sterimol/B4: 8.22847	Sterimol/L: 17.3898

Surface and Volume Properties
Accessible surface: 659.736	Positive charged surface: 434.46	Negative charged surface: 225.276	Volume: 387.375
Hydrophobic surface: 492.213	Hydrophilic surface: 167.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.