MMsINC Database Search


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MMsINC code: MMs00971541

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(CC)c1ccc(NC(=O)c2n(c-3c(c2)C(=O)N(c2c-3cccc2)C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.049 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.83629	SlogP: 4.2923	Reactive groups: 0

Topological Properties
Globularity: 0.0119895	Sterimol/B1: 2.72032	Sterimol/B2: 3.16668	Sterimol/B3: 4.77946
Sterimol/B4: 5.54595	Sterimol/L: 20.1473

Surface and Volume Properties
Accessible surface: 644.034	Positive charged surface: 401.788	Negative charged surface: 242.245	Volume: 357.875
Hydrophobic surface: 529.988	Hydrophilic surface: 114.046

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

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.