MMsINC Database Search


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MMsINC code: MMs01208740

Type: Tautomer
Formula: C₂₂H₃₁N₃O₃

SMILES:

O1CC(N(C(=O)c2cc(ccc2)C)C12CCCCC2)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C22H31N3O3/c1-17-7-6-8-18(15-17)20(26)25-19(16-28-22(25)9-4-3-5-10-22)21(27)24-13-11-23(2)12-14-24/h6-8,15,19H,3-5,9-14,16H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=288.643 kcal/mol

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -3.83083	SlogP: 2.27042	Reactive groups: 0

Topological Properties
Globularity: 0.115045	Sterimol/B1: 2.09093	Sterimol/B2: 3.68656	Sterimol/B3: 4.0933
Sterimol/B4: 10.1262	Sterimol/L: 15.4037

Surface and Volume Properties
Accessible surface: 595.278	Positive charged surface: 464.104	Negative charged surface: 131.174	Volume: 375.5
Hydrophobic surface: 566.384	Hydrophilic surface: 28.894

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

search links for this molecule:

Parent related molecule:

MMs01208739
COMGENEX-ZINC06776501