MMsINC Database Search


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

MMsINC code: MMs01308041

Type: Tautomer
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(CC)c1cc(ccc1O)CC1=NC=2N(CCCCC=2)C1=O

InChI:

InChI=1/C17H20N2O3/c1-2-22-15-11-12(7-8-14(15)20)10-13-17(21)19-9-5-3-4-6-16(19)18-13/h6-8,11,20H,2-5,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9797 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.13872	SlogP: 2.64187	Reactive groups: 0

Topological Properties
Globularity: 0.120511	Sterimol/B1: 2.19828	Sterimol/B2: 3.83939	Sterimol/B3: 4.73098
Sterimol/B4: 7.7319	Sterimol/L: 15.1327

Surface and Volume Properties
Accessible surface: 561.908	Positive charged surface: 405.611	Negative charged surface: 156.297	Volume: 291
Hydrophobic surface: 416.271	Hydrophilic surface: 145.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs01308040
ENAMINE-ZINC03212155