MMsINC Database Search


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

MMsINC code: MMs03276295

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

Oc1c2ncccc2c(cc1)C(=O)CCCCC

InChI:

InChI=1/C15H17NO2/c1-2-3-4-7-13(17)11-8-9-14(18)15-12(11)6-5-10-16-15/h5-6,8-10,18H,2-4,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3057 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.67117	SlogP: 3.7034	Reactive groups: 0

Topological Properties
Globularity: 0.0165206	Sterimol/B1: 2.41051	Sterimol/B2: 2.55711	Sterimol/B3: 4.79535
Sterimol/B4: 5.1772	Sterimol/L: 15.964

Surface and Volume Properties
Accessible surface: 488.984	Positive charged surface: 340.927	Negative charged surface: 141.945	Volume: 247.125
Hydrophobic surface: 376.531	Hydrophilic surface: 112.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.