MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01449418

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)NC1CC1

InChI:

InChI=1/C18H20N2O3/c21-17(19-12-6-7-12)10-23-18(22)11-5-8-16-14(9-11)13-3-1-2-4-15(13)20-16/h5,8-9,12,20H,1-4,6-7,10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1106 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.87027	SlogP: 2.48204	Reactive groups: 0

Topological Properties
Globularity: 0.0138135	Sterimol/B1: 2.95046	Sterimol/B2: 2.95293	Sterimol/B3: 3.27738
Sterimol/B4: 5.42126	Sterimol/L: 19.8368

Surface and Volume Properties
Accessible surface: 594.104	Positive charged surface: 407.804	Negative charged surface: 180.489	Volume: 304.625
Hydrophobic surface: 430.933	Hydrophilic surface: 163.171

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.