MMsINC Database Search


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MMsINC code: MMs01658520

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)C(C(=O)N1CCC(CC1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1472 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.71967	SlogP: 2.9717	Reactive groups: 0

Topological Properties
Globularity: 0.0655416	Sterimol/B1: 2.33816	Sterimol/B2: 3.23303	Sterimol/B3: 5.51766
Sterimol/B4: 5.53912	Sterimol/L: 17.9682

Surface and Volume Properties
Accessible surface: 576.596	Positive charged surface: 371.573	Negative charged surface: 199.703	Volume: 309.25
Hydrophobic surface: 430.818	Hydrophilic surface: 145.778

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.