MMsINC Database Search


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MMsINC code: MMs03288003

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3cc(N(C)C)ccc3c4)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C22H21N3O4/c1-4-22(28)16-9-18-19-13(10-25(18)20(26)15(16)11-29-21(22)27)7-12-5-6-14(24(2)3)8-17(12)23-19/h5-9,28H,4,10-11H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.891 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.34495	SlogP: 2.2584	Reactive groups: 0

Topological Properties
Globularity: 0.0231978	Sterimol/B1: 2.11515	Sterimol/B2: 2.43907	Sterimol/B3: 4.01903
Sterimol/B4: 8.50798	Sterimol/L: 17.3472

Surface and Volume Properties
Accessible surface: 627.398	Positive charged surface: 425.714	Negative charged surface: 196.5	Volume: 357.625
Hydrophobic surface: 448.382	Hydrophilic surface: 179.016

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.