MMsINC Database Search


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MMsINC code: MMs00528773

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CCCCCC(=O)Nc2cc(ccc2)C)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2921 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.89231	SlogP: 3.79012	Reactive groups: 0

Topological Properties
Globularity: 0.0335337	Sterimol/B1: 3.25899	Sterimol/B2: 3.82924	Sterimol/B3: 4.86835
Sterimol/B4: 5.00813	Sterimol/L: 21.6383

Surface and Volume Properties
Accessible surface: 647.631	Positive charged surface: 403.78	Negative charged surface: 243.852	Volume: 346
Hydrophobic surface: 530.935	Hydrophilic surface: 116.696

Pharmacophoric Properties
Hydrogen bond donors: 1	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.