MMsINC Database Search


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MMsINC code: MMs00359147

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(ccc1)C(=O)C)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7089 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.56606	SlogP: 3.44317	Reactive groups: 0

Topological Properties
Globularity: 0.0196187	Sterimol/B1: 2.7049	Sterimol/B2: 3.56349	Sterimol/B3: 3.67197
Sterimol/B4: 5.86814	Sterimol/L: 19.8456

Surface and Volume Properties
Accessible surface: 637.141	Positive charged surface: 389.026	Negative charged surface: 248.115	Volume: 344.625
Hydrophobic surface: 501.371	Hydrophilic surface: 135.77

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.