MMsINC Database Search


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MMsINC code: MMs03701034

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(N(C)C)(CC)C1=O

InChI:

InChI=1/C22H21N3O3/c1-4-22(24(2)3)16-10-18-19-14(9-13-7-5-6-8-17(13)23-19)11-25(18)20(26)15(16)12-28-21(22)27/h5-10H,4,11-12H2,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.774 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.51797	SlogP: 2.7617	Reactive groups: 0

Topological Properties
Globularity: 0.077313	Sterimol/B1: 2.47719	Sterimol/B2: 2.74949	Sterimol/B3: 5.87452
Sterimol/B4: 7.71184	Sterimol/L: 16.1551

Surface and Volume Properties
Accessible surface: 586.804	Positive charged surface: 388.911	Negative charged surface: 192.876	Volume: 349.125
Hydrophobic surface: 446.894	Hydrophilic surface: 139.91

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

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Ions/Tautomers related molecules: no related molecules available.