MMsINC Database Search


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MMsINC code: MMs02010716

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

OC(=O)CCCC(=O)NCc1cc2cc(n(c2cc1)C)C

InChI:

InChI=1/C16H20N2O3/c1-11-8-13-9-12(6-7-14(13)18(11)2)10-17-15(19)4-3-5-16(20)21/h6-9H,3-5,10H2,1-2H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6977 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -1.98976	SlogP: 2.98342	Reactive groups: 0

Topological Properties
Globularity: 0.044475	Sterimol/B1: 2.54782	Sterimol/B2: 2.97378	Sterimol/B3: 4.14802
Sterimol/B4: 5.95529	Sterimol/L: 19.2488

Surface and Volume Properties
Accessible surface: 577.992	Positive charged surface: 388.044	Negative charged surface: 184.384	Volume: 287.125
Hydrophobic surface: 418.731	Hydrophilic surface: 159.261

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs02010717
IFLAB-ZINC04061586