MMsINC Database Search


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MMsINC code: MMs02424280

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C1Nc2c(N(C1)C(=O)CN(CCC)CCC)cccc2

InChI:

InChI=1/C16H23N3O2/c1-3-9-18(10-4-2)12-16(21)19-11-15(20)17-13-7-5-6-8-14(13)19/h5-8H,3-4,9-12H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6485 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -2.78776	SlogP: 2.0937	Reactive groups: 0

Topological Properties
Globularity: 0.144963	Sterimol/B1: 2.23203	Sterimol/B2: 3.48955	Sterimol/B3: 5.6762
Sterimol/B4: 8.17639	Sterimol/L: 14.6113

Surface and Volume Properties
Accessible surface: 553.308	Positive charged surface: 385.064	Negative charged surface: 168.244	Volume: 293.5
Hydrophobic surface: 412.532	Hydrophilic surface: 140.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02424281
NCID-ZINC04984366