MMsINC Database Search


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MMsINC code: MMs00909788

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(cc2)-c2ncc(cc2)CCC)cc1)C

InChI:

InChI=1/C23H22N2O3/c1-3-4-16-5-14-21(24-15-16)17-6-8-18(9-7-17)22(26)25-20-12-10-19(11-13-20)23(27)28-2/h5-15H,3-4H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.719 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -6.06455	SlogP: 4.73997	Reactive groups: 0

Topological Properties
Globularity: 0.00957662	Sterimol/B1: 2.4437	Sterimol/B2: 3.45741	Sterimol/B3: 3.86412
Sterimol/B4: 4.12468	Sterimol/L: 24.4464

Surface and Volume Properties
Accessible surface: 691.347	Positive charged surface: 441.17	Negative charged surface: 244.895	Volume: 369.5
Hydrophobic surface: 576.834	Hydrophilic surface: 114.513

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.