MMsINC Database Search


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MMsINC code: MMs02755868

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(OC)CNC(=O)c1ccc2[nH]c3c(c2c1C)cccc3)C

InChI:

InChI=1/C18H20N2O3/c1-11-12(18(21)19-10-16(22-2)23-3)8-9-15-17(11)13-6-4-5-7-14(13)20-15/h4-9,16,20H,10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8334 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.30752	SlogP: 2.97822	Reactive groups: 0

Topological Properties
Globularity: 0.0317313	Sterimol/B1: 1.969	Sterimol/B2: 3.69308	Sterimol/B3: 4.18392
Sterimol/B4: 6.80087	Sterimol/L: 17.6193

Surface and Volume Properties
Accessible surface: 568.921	Positive charged surface: 384.137	Negative charged surface: 173.163	Volume: 303.875
Hydrophobic surface: 503.913	Hydrophilic surface: 65.008

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.