MMsINC Database Search


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MMsINC code: MMs02006719

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NCCC1=Cc2cc(C)c(cc2NC1=O)C

InChI:

InChI=1/C21H22N2O3/c1-13-9-17-11-16(21(25)23-19(17)10-14(13)2)7-8-22-20(24)15-5-4-6-18(12-15)26-3/h4-6,9-12H,7-8H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1545 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.04539	SlogP: 3.46764	Reactive groups: 0

Topological Properties
Globularity: 0.0363743	Sterimol/B1: 2.41238	Sterimol/B2: 3.78057	Sterimol/B3: 3.92527
Sterimol/B4: 7.01444	Sterimol/L: 21.2427

Surface and Volume Properties
Accessible surface: 641.766	Positive charged surface: 411.189	Negative charged surface: 230.577	Volume: 343
Hydrophobic surface: 525.766	Hydrophilic surface: 116

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.