MMsINC Database Search


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MMsINC code: MMs02122859

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O1CCN(CC1)CC(O)COc1ccc(cc1)CC(=O)N

InChI:

InChI=1/C15H22N2O4/c16-15(19)9-12-1-3-14(4-2-12)21-11-13(18)10-17-5-7-20-8-6-17/h1-4,13,18H,5-11H2,(H2,16,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7764 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -1.73568	SlogP: -0.21373	Reactive groups: 0

Topological Properties
Globularity: 0.0330903	Sterimol/B1: 2.6387	Sterimol/B2: 3.3187	Sterimol/B3: 3.49826
Sterimol/B4: 5.19813	Sterimol/L: 18.6437

Surface and Volume Properties
Accessible surface: 565.562	Positive charged surface: 433.215	Negative charged surface: 132.347	Volume: 283.75
Hydrophobic surface: 397.807	Hydrophilic surface: 167.755

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02122860
KEYORGANICS-ZINC04105092