MMsINC Database Search


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MMsINC code: MMs01535637

Type: Neutral
Formula: C₁₂H₂₁N₂+

SMILES:

[NH2+]1CCC(CCC1c1n(ccc1)C)C

InChI:

InChI=1/C12H20N2/c1-10-5-6-11(13-8-7-10)12-4-3-9-14(12)2/h3-4,9-11,13H,5-8H2,1-2H3/p+1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7466 kcal/mol

Physical Properties
Molecular Weight: 193.314 g/mol	logS: -1.06228	SlogP: 1.9043	Reactive groups: 0

Topological Properties
Globularity: 0.164541	Sterimol/B1: 2.99195	Sterimol/B2: 3.35338	Sterimol/B3: 3.86864
Sterimol/B4: 4.89627	Sterimol/L: 12.5398

Surface and Volume Properties
Accessible surface: 426.462	Positive charged surface: 337.557	Negative charged surface: 88.9051	Volume: 221.75
Hydrophobic surface: 355.081	Hydrophilic surface: 71.381

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

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

MMs01535638
ENAMINE-ZINC04218644