MMsINC Database Search


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MMsINC code: MMs01444959

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(=O)c1cc2c([nH]c(C)c2C)cc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H22N2O3/c1-13-14(2)22-19-10-9-17(11-18(13)19)21(25)26-12-20(24)23-15(3)16-7-5-4-6-8-16/h4-11,15,22H,12H2,1-3H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0207 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.79805	SlogP: 3.91444	Reactive groups: 0

Topological Properties
Globularity: 0.0229067	Sterimol/B1: 2.10678	Sterimol/B2: 3.70108	Sterimol/B3: 3.81472
Sterimol/B4: 6.62071	Sterimol/L: 21.1907

Surface and Volume Properties
Accessible surface: 659.147	Positive charged surface: 391.179	Negative charged surface: 262.163	Volume: 347.75
Hydrophobic surface: 534.636	Hydrophilic surface: 124.511

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.