MMsINC Database Search


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

MMsINC code: MMs02202592

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C)CCC(=O)[O-]

InChI:

InChI=1/C15H18N2O3/c1-10(17-14(18)6-7-15(19)20)8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16H,6-8H2,1H3,(H,17,18)(H,19,20)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2416 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -2.22972	SlogP: 0.74517	Reactive groups: 0

Topological Properties
Globularity: 0.131768	Sterimol/B1: 2.13179	Sterimol/B2: 3.45242	Sterimol/B3: 4.11565
Sterimol/B4: 7.89317	Sterimol/L: 14.7703

Surface and Volume Properties
Accessible surface: 518.261	Positive charged surface: 303.191	Negative charged surface: 211.08	Volume: 265.125
Hydrophobic surface: 323.863	Hydrophilic surface: 194.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02202591
NANOSIN-ZINC03098586