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MMsINC code: MMs01454896

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NCCC(C)C

InChI:

InChI=1/C18H24N2O3/c1-13(2)9-10-19-17(21)12-23-18(22)8-7-14-11-20-16-6-4-3-5-15(14)16/h3-6,11,13,20H,7-10,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.135 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.73189	SlogP: 2.80597	Reactive groups: 1

Topological Properties
Globularity: 0.0255275	Sterimol/B1: 3.20303	Sterimol/B2: 3.28434	Sterimol/B3: 4.17825
Sterimol/B4: 4.98408	Sterimol/L: 21.1005

Surface and Volume Properties
Accessible surface: 631.436	Positive charged surface: 423.518	Negative charged surface: 203.735	Volume: 321.875
Hydrophobic surface: 452.039	Hydrophilic surface: 179.397

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