MMsINC Database Search


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MMsINC code: MMs01016952

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O=C1N(N=C(C=C1)c1ccc(cc1)C)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C22H21N3O3/c1-14-4-6-18(7-5-14)20-12-13-21(27)25(24-20)15(2)22(28)23-19-10-8-17(9-11-19)16(3)26/h4-13,15H,1-3H3,(H,23,28)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.457 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.72755	SlogP: 3.32732	Reactive groups: 0

Topological Properties
Globularity: 0.119374	Sterimol/B1: 2.21092	Sterimol/B2: 3.2328	Sterimol/B3: 5.04066
Sterimol/B4: 9.90819	Sterimol/L: 16.5493

Surface and Volume Properties
Accessible surface: 664.924	Positive charged surface: 365.561	Negative charged surface: 299.363	Volume: 361.375
Hydrophobic surface: 532.943	Hydrophilic surface: 131.981

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.