MMsINC Database Search


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MMsINC code: MMs01462691

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)C#N)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C20H18N2O3/c21-12-14-8-10-16(11-9-14)20(24)25-13-19(23)22-18-7-3-5-15-4-1-2-6-17(15)18/h1-2,4,6,8-11,18H,3,5,7,13H2,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8359 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.95887	SlogP: 3.00435	Reactive groups: 0

Topological Properties
Globularity: 0.0493861	Sterimol/B1: 2.4637	Sterimol/B2: 2.77693	Sterimol/B3: 4.40555
Sterimol/B4: 7.3117	Sterimol/L: 18.9631

Surface and Volume Properties
Accessible surface: 607.409	Positive charged surface: 354.361	Negative charged surface: 253.048	Volume: 321.75
Hydrophobic surface: 452.252	Hydrophilic surface: 155.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.