MMsINC Database Search


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MMsINC code: MMs02812314

Type: Ionized
Formula: C₁₅H₁₉N₂O₃-

SMILES:

O=C(NCc1cccnc1)CC1(CCCC1)CC(=O)[O-]

InChI:

InChI=1/C15H20N2O3/c18-13(17-11-12-4-3-7-16-10-12)8-15(9-14(19)20)5-1-2-6-15/h3-4,7,10H,1-2,5-6,8-9,11H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1953 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -2.45361	SlogP: 1.0547	Reactive groups: 0

Topological Properties
Globularity: 0.103957	Sterimol/B1: 2.67804	Sterimol/B2: 4.42799	Sterimol/B3: 4.43765
Sterimol/B4: 4.65399	Sterimol/L: 14.8266

Surface and Volume Properties
Accessible surface: 498.759	Positive charged surface: 340.307	Negative charged surface: 158.452	Volume: 269.375
Hydrophobic surface: 380.217	Hydrophilic surface: 118.542

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

MMs02812313
PUBCHEM-ZINC01498869