MMsINC Database Search


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MMsINC code: MMs00257363

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(=O)C(NC(=O)c1ccc(cc1)C)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C21H22N2O3/c1-3-26-21(25)19(23-20(24)15-10-8-14(2)9-11-15)12-16-13-22-18-7-5-4-6-17(16)18/h4-11,13,19,22H,3,12H2,1-2H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0421 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.85958	SlogP: 3.38049	Reactive groups: 0

Topological Properties
Globularity: 0.111833	Sterimol/B1: 2.55686	Sterimol/B2: 4.00487	Sterimol/B3: 4.05238
Sterimol/B4: 11.5261	Sterimol/L: 15.3842

Surface and Volume Properties
Accessible surface: 654.2	Positive charged surface: 390.515	Negative charged surface: 259.144	Volume: 349.25
Hydrophobic surface: 532.924	Hydrophilic surface: 121.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.