MMsINC Database Search


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

MMsINC code: MMs01735891

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)C

InChI:

InChI=1/C18H22N2O3/c1-12-5-6-17-14(8-12)9-15(18(22)19-17)10-20(13(2)21)11-16-4-3-7-23-16/h5-6,8-9,16H,3-4,7,10-11H2,1-2H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7739 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.46766	SlogP: 2.35802	Reactive groups: 0

Topological Properties
Globularity: 0.0644312	Sterimol/B1: 3.34732	Sterimol/B2: 3.53357	Sterimol/B3: 4.41149
Sterimol/B4: 5.18887	Sterimol/L: 16.7925

Surface and Volume Properties
Accessible surface: 554.208	Positive charged surface: 384.396	Negative charged surface: 169.812	Volume: 307.25
Hydrophobic surface: 461.388	Hydrophilic surface: 92.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.