MMsINC Database Search


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MMsINC code: MMs01481734

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C(=O)c1cc(ccc1)C#N)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C18H16N2O3/c19-12-15-7-4-8-16(11-15)18(22)23-13-17(21)20-10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9224 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.11948	SlogP: 2.07395	Reactive groups: 0

Topological Properties
Globularity: 0.0266308	Sterimol/B1: 3.49592	Sterimol/B2: 3.61712	Sterimol/B3: 3.61917
Sterimol/B4: 5.03924	Sterimol/L: 21.1408

Surface and Volume Properties
Accessible surface: 600.024	Positive charged surface: 340.268	Negative charged surface: 259.755	Volume: 302.125
Hydrophobic surface: 429.534	Hydrophilic surface: 170.49

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.