MMsINC Database Search


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MMsINC code: MMs02343761

Type: Neutral
Formula: C₁₇H₂₇N₃

SMILES:

n1ccccc1N(CCN(CC)CC)C\C=C\C=C\C

InChI:

InChI=1/C17H27N3/c1-4-7-8-11-14-20(16-15-19(5-2)6-3)17-12-9-10-13-18-17/h4,7-13H,5-6,14-16H2,1-3H3/b7-4+,11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5317 kcal/mol

Physical Properties
Molecular Weight: 273.424 g/mol	logS: -2.87707	SlogP: 3.3621	Reactive groups: 0

Topological Properties
Globularity: 0.10803	Sterimol/B1: 2.20533	Sterimol/B2: 2.34146	Sterimol/B3: 5.98805
Sterimol/B4: 9.20726	Sterimol/L: 16.4865

Surface and Volume Properties
Accessible surface: 595.099	Positive charged surface: 428.553	Negative charged surface: 166.546	Volume: 314
Hydrophobic surface: 506.415	Hydrophilic surface: 88.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02343762
NCID-ZINC01718378