MMsINC Database Search


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MMsINC code: MMs02150513

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

Oc1ccccc1C(=O)Nc1ccc(NC(=O)Nc2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C22H21N3O3/c1-14-11-15(2)13-18(12-14)25-22(28)24-17-9-7-16(8-10-17)23-21(27)19-5-3-4-6-20(19)26/h3-13,26H,1-2H3,(H,23,27)(H2,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.333 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.80793	SlogP: 4.90534	Reactive groups: 0

Topological Properties
Globularity: 0.0565002	Sterimol/B1: 2.33144	Sterimol/B2: 2.33975	Sterimol/B3: 6.40663
Sterimol/B4: 7.59089	Sterimol/L: 21.2805

Surface and Volume Properties
Accessible surface: 676.472	Positive charged surface: 407.351	Negative charged surface: 269.121	Volume: 361.75
Hydrophobic surface: 541.401	Hydrophilic surface: 135.071

Pharmacophoric Properties
Hydrogen bond donors: 4	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.