MMsINC Database Search


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MMsINC code: MMs02202284

Type: Neutral
Formula: C₁₈H₂₉N₂+

SMILES:

[NH2+]=C(N)c1ccc(cc1)C1CCC(CC1)CCCCC

InChI:

InChI=1/C18H28N2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h10-15H,2-9H2,1H3,(H3,19,20)/p+1/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7002 kcal/mol

Physical Properties
Molecular Weight: 273.444 g/mol	logS: -7.33745	SlogP: 3.0051	Reactive groups: 0

Topological Properties
Globularity: 0.0670159	Sterimol/B1: 2.31974	Sterimol/B2: 3.58401	Sterimol/B3: 3.78771
Sterimol/B4: 7.75624	Sterimol/L: 17.4268

Surface and Volume Properties
Accessible surface: 581.354	Positive charged surface: 451.521	Negative charged surface: 129.832	Volume: 311.25
Hydrophobic surface: 436.48	Hydrophilic surface: 144.874

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

MMs02202285
NANOSIN-ZINC02566821