MMsINC Database Search


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MMsINC code: MMs02288847

Type: Neutral
Formula: C₁₁H₁₉N₄+

SMILES:

[NH3+]CCCCNN=Nc1ccc(cc1)C

InChI:

InChI=1/C11H18N4/c1-10-4-6-11(7-5-10)14-15-13-9-3-2-8-12/h4-7H,2-3,8-9,12H2,1H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4604 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -1.69554	SlogP: 1.60542	Reactive groups: 0

Topological Properties
Globularity: 0.0272191	Sterimol/B1: 2.29838	Sterimol/B2: 3.31356	Sterimol/B3: 3.55189
Sterimol/B4: 4.18887	Sterimol/L: 17.8951

Surface and Volume Properties
Accessible surface: 501.09	Positive charged surface: 374.912	Negative charged surface: 126.178	Volume: 226.125
Hydrophobic surface: 398.396	Hydrophilic surface: 102.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs02288848
NCID-ZINC01648789