MMsINC Database Search


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MMsINC code: MMs01468838

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(CCC)c1ccccc1NC(=O)COc1ccc(cc1)C#N

InChI:

InChI=1/C18H18N2O3/c1-2-11-22-17-6-4-3-5-16(17)20-18(21)13-23-15-9-7-14(12-19)8-10-15/h3-10H,2,11,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3448 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.36198	SlogP: 3.36458	Reactive groups: 0

Topological Properties
Globularity: 0.0142757	Sterimol/B1: 2.46556	Sterimol/B2: 2.57447	Sterimol/B3: 2.96264
Sterimol/B4: 9.20948	Sterimol/L: 18.8072

Surface and Volume Properties
Accessible surface: 609.664	Positive charged surface: 373.55	Negative charged surface: 236.114	Volume: 307.125
Hydrophobic surface: 453.757	Hydrophilic surface: 155.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.