MMsINC Database Search


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MMsINC code: MMs02798737

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cnc(NC(=O)c2ccccc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.557 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.58883	SlogP: 3.90322	Reactive groups: 0

Topological Properties
Globularity: 0.00831803	Sterimol/B1: 2.06919	Sterimol/B2: 2.18788	Sterimol/B3: 3.32571
Sterimol/B4: 7.98831	Sterimol/L: 21.3756

Surface and Volume Properties
Accessible surface: 644.136	Positive charged surface: 397.377	Negative charged surface: 246.759	Volume: 347
Hydrophobic surface: 549.324	Hydrophilic surface: 94.812

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.