MMsINC Database Search


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MMsINC code: MMs00139696

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)C(=O)CC

InChI:

InChI=1/C18H22N2O3/c1-2-17(21)15-11-20(16-8-4-3-7-14(15)16)12-18(22)19-10-13-6-5-9-23-13/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0987 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -2.95042	SlogP: 2.7956	Reactive groups: 0

Topological Properties
Globularity: 0.0446331	Sterimol/B1: 2.55444	Sterimol/B2: 3.17832	Sterimol/B3: 3.87592
Sterimol/B4: 9.09752	Sterimol/L: 17.5811

Surface and Volume Properties
Accessible surface: 600.574	Positive charged surface: 415.552	Negative charged surface: 179.32	Volume: 311.875
Hydrophobic surface: 492.525	Hydrophilic surface: 108.049

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.