MMsINC Database Search


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MMsINC code: MMs00626989

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1cccc(C)c1C)c1ccccc1NC(=O)CC

InChI:

InChI=1/C18H20N2O2/c1-4-17(21)19-16-10-6-5-9-14(16)18(22)20-15-11-7-8-12(2)13(15)3/h5-11H,4H2,1-3H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5708 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.40048	SlogP: 3.90424	Reactive groups: 0

Topological Properties
Globularity: 0.0188131	Sterimol/B1: 2.58393	Sterimol/B2: 2.73201	Sterimol/B3: 3.06915
Sterimol/B4: 8.57869	Sterimol/L: 16.1183

Surface and Volume Properties
Accessible surface: 561.425	Positive charged surface: 348.039	Negative charged surface: 213.386	Volume: 300.375
Hydrophobic surface: 486.863	Hydrophilic surface: 74.562

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.