MMsINC Database Search


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MMsINC code: MMs01529988

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+](Cc1ccc(N2CCCC2)cc1)C

InChI:

InChI=1/C12H18N2/c1-13-10-11-4-6-12(7-5-11)14-8-2-3-9-14/h4-7,13H,2-3,8-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5286 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.58078	SlogP: 1.2464	Reactive groups: 0

Topological Properties
Globularity: 0.0429299	Sterimol/B1: 2.61055	Sterimol/B2: 3.34928	Sterimol/B3: 3.55879
Sterimol/B4: 3.73377	Sterimol/L: 14.3369

Surface and Volume Properties
Accessible surface: 445.651	Positive charged surface: 368.685	Negative charged surface: 76.9656	Volume: 216.5
Hydrophobic surface: 373.112	Hydrophilic surface: 72.539

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

MMs01529989
ENAMINE-ZINC03888946