MMsINC Database Search


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MMsINC code: MMs00107784

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(N(CC)CC)c1ccccc1NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1033 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.04943	SlogP: 3.4209	Reactive groups: 0

Topological Properties
Globularity: 0.103911	Sterimol/B1: 2.16101	Sterimol/B2: 5.01963	Sterimol/B3: 6.02234
Sterimol/B4: 6.6828	Sterimol/L: 14.2197

Surface and Volume Properties
Accessible surface: 552.612	Positive charged surface: 328.511	Negative charged surface: 224.101	Volume: 301.875
Hydrophobic surface: 461.027	Hydrophilic surface: 91.585

Pharmacophoric Properties
Hydrogen bond donors: 1	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.