MMsINC Database Search


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MMsINC code: MMs01203471

Type: Ionized
Formula: C₁₅H₁₇N₂O₂-

SMILES:

O=C([O-])c1c(n(nc1CC)-c1ccccc1C)CC

InChI:

InChI=1/C15H18N2O2/c1-4-11-14(15(18)19)12(5-2)17(16-11)13-9-7-6-8-10(13)3/h6-9H,4-5H2,1-3H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.331 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -2.95943	SlogP: 1.66896	Reactive groups: 0

Topological Properties
Globularity: 0.152467	Sterimol/B1: 2.76761	Sterimol/B2: 3.53258	Sterimol/B3: 3.60541
Sterimol/B4: 6.73158	Sterimol/L: 12.9618

Surface and Volume Properties
Accessible surface: 478.673	Positive charged surface: 292.608	Negative charged surface: 186.065	Volume: 261.875
Hydrophobic surface: 357.518	Hydrophilic surface: 121.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01203470
COMGENEX-ZINC06770313