MMsINC Database Search


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MMsINC code: MMs00847508

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1cc(NC(=O)N(Cc2cc(ccc2)C)c2cccnc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.263 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.18012	SlogP: 4.90372	Reactive groups: 0

Topological Properties
Globularity: 0.128497	Sterimol/B1: 2.4797	Sterimol/B2: 4.9064	Sterimol/B3: 5.80077
Sterimol/B4: 7.48418	Sterimol/L: 16.936

Surface and Volume Properties
Accessible surface: 617.676	Positive charged surface: 428.216	Negative charged surface: 189.46	Volume: 348.125
Hydrophobic surface: 563.573	Hydrophilic surface: 54.103

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.