MMsINC Database Search


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MMsINC code: MMs00158150

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2ccc(cc2)C)C1=O

InChI:

InChI=1/C21H22N2O3/c1-4-23(5-2)17-11-8-15-12-18(21(25)26-19(15)13-17)20(24)22-16-9-6-14(3)7-10-16/h6-13H,4-5H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.552 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.83277	SlogP: 3.78232	Reactive groups: 0

Topological Properties
Globularity: 0.0156414	Sterimol/B1: 2.27698	Sterimol/B2: 2.46464	Sterimol/B3: 3.47724
Sterimol/B4: 6.63869	Sterimol/L: 19.8825

Surface and Volume Properties
Accessible surface: 627.82	Positive charged surface: 386.133	Negative charged surface: 241.687	Volume: 345
Hydrophobic surface: 477.177	Hydrophilic surface: 150.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.