MMsINC Database Search


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MMsINC code: MMs02141201

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)Nc2nccc(c2)CC)cc1

InChI:

InChI=1/C21H21N3O2/c1-2-16-12-13-22-20(14-16)24-21(25)23-18-8-10-19(11-9-18)26-15-17-6-4-3-5-7-17/h3-14H,2,15H2,1H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5186 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.11259	SlogP: 5.13337	Reactive groups: 0

Topological Properties
Globularity: 0.0232248	Sterimol/B1: 2.28826	Sterimol/B2: 4.02484	Sterimol/B3: 4.34299
Sterimol/B4: 4.82601	Sterimol/L: 22.6549

Surface and Volume Properties
Accessible surface: 667.741	Positive charged surface: 428.652	Negative charged surface: 239.089	Volume: 346.125
Hydrophobic surface: 556.779	Hydrophilic surface: 110.962

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.