MMsINC Database Search


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MMsINC code: MMs02515574

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)C1N(CCCC1)C(=O)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C18H22N2O3/c1-2-23-18(22)16-9-5-6-10-20(16)17(21)11-13-12-19-15-8-4-3-7-14(13)15/h3-4,7-8,12,16,19H,2,5-6,9-11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4519 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.26592	SlogP: 2.65457	Reactive groups: 0

Topological Properties
Globularity: 0.153801	Sterimol/B1: 2.2898	Sterimol/B2: 4.14593	Sterimol/B3: 4.52769
Sterimol/B4: 9.89683	Sterimol/L: 14.5618

Surface and Volume Properties
Accessible surface: 582.428	Positive charged surface: 406.105	Negative charged surface: 172.691	Volume: 309.5
Hydrophobic surface: 481.197	Hydrophilic surface: 101.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.