MMsINC Database Search


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MMsINC code: MMs01658105

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O=C1N(CCC1)Cc1ccc(cc1)C(OC(C(=O)NC1CC1)C)=O

InChI:

InChI=1/C18H22N2O4/c1-12(17(22)19-15-8-9-15)24-18(23)14-6-4-13(5-7-14)11-20-10-2-3-16(20)21/h4-7,12,15H,2-3,8-11H2,1H3,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7156 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.09144	SlogP: 1.8993	Reactive groups: 0

Topological Properties
Globularity: 0.0601387	Sterimol/B1: 1.969	Sterimol/B2: 3.90336	Sterimol/B3: 4.3734
Sterimol/B4: 5.91682	Sterimol/L: 19.1077

Surface and Volume Properties
Accessible surface: 624.013	Positive charged surface: 408.449	Negative charged surface: 215.564	Volume: 325
Hydrophobic surface: 439.628	Hydrophilic surface: 184.385

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.