MMsINC Database Search


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MMsINC code: MMs00672045

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(ccc1)C(=O)C)c1cccc(C)c1C

InChI:

InChI=1/C21H22N2O3/c1-13-6-4-9-19(14(13)2)23-12-17(11-20(23)25)21(26)22-18-8-5-7-16(10-18)15(3)24/h4-10,17H,11-12H2,1-3H3,(H,22,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.606 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.21131	SlogP: 3.49764	Reactive groups: 0

Topological Properties
Globularity: 0.0665809	Sterimol/B1: 2.77602	Sterimol/B2: 2.94261	Sterimol/B3: 5.31
Sterimol/B4: 6.87146	Sterimol/L: 17.6665

Surface and Volume Properties
Accessible surface: 634.245	Positive charged surface: 365.631	Negative charged surface: 268.614	Volume: 343.875
Hydrophobic surface: 523.128	Hydrophilic surface: 111.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.