MMsINC Database Search


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MMsINC code: MMs02523841

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O1CCN(CC1)CCNC(=O)c1noc-2c1CCc1c-2cccc1

InChI:

InChI=1/C18H21N3O3/c22-18(19-7-8-21-9-11-23-12-10-21)16-15-6-5-13-3-1-2-4-14(13)17(15)24-20-16/h1-4H,5-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7748 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.44718	SlogP: 1.50214	Reactive groups: 0

Topological Properties
Globularity: 0.0215366	Sterimol/B1: 3.10209	Sterimol/B2: 3.4318	Sterimol/B3: 4.05844
Sterimol/B4: 4.24852	Sterimol/L: 19.7088

Surface and Volume Properties
Accessible surface: 592.265	Positive charged surface: 431.315	Negative charged surface: 160.95	Volume: 312.75
Hydrophobic surface: 499.933	Hydrophilic surface: 92.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02523842
NIH-ZINC02465953