MMsINC Database Search


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MMsINC code: MMs00535550

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1ccccc1)CCC(=O)NCCc1ccccc1

InChI:

InChI=1/C18H20N2O2/c21-17(19-14-13-15-7-3-1-4-8-15)11-12-18(22)20-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2647 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.35275	SlogP: 2.76417	Reactive groups: 0

Topological Properties
Globularity: 0.0250227	Sterimol/B1: 3.25292	Sterimol/B2: 3.29491	Sterimol/B3: 3.80042
Sterimol/B4: 4.48196	Sterimol/L: 21.0549

Surface and Volume Properties
Accessible surface: 598.48	Positive charged surface: 375.093	Negative charged surface: 223.387	Volume: 303.125
Hydrophobic surface: 506.169	Hydrophilic surface: 92.311

Pharmacophoric Properties
Hydrogen bond donors: 2	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.