MMsINC Database Search


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MMsINC code: MMs03941815

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)c1cc(NC(=O)c2cccnc2)ccc1

InChI:

InChI=1/C21H19N3O3/c1-2-27-19-11-4-3-10-18(19)24-20(25)15-7-5-9-17(13-15)23-21(26)16-8-6-12-22-14-16/h3-14H,2H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.287 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.44431	SlogP: 3.9849	Reactive groups: 0

Topological Properties
Globularity: 0.0346433	Sterimol/B1: 2.29901	Sterimol/B2: 3.33822	Sterimol/B3: 4.40101
Sterimol/B4: 7.92427	Sterimol/L: 19.6583

Surface and Volume Properties
Accessible surface: 657.291	Positive charged surface: 417.019	Negative charged surface: 240.272	Volume: 347.25
Hydrophobic surface: 541.146	Hydrophilic surface: 116.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.