MMsINC Database Search


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MMsINC code: MMs00051289

Type: Neutral
Formula: C₁₆H₁₉N₂+

SMILES:

[NH2+]1CCN(CC1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C16H18N2/c1-2-6-14(7-3-1)15-8-4-5-9-16(15)18-12-10-17-11-13-18/h1-9,17H,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1664 kcal/mol

Physical Properties
Molecular Weight: 239.342 g/mol	logS: -3.63006	SlogP: 1.737	Reactive groups: 0

Topological Properties
Globularity: 0.249393	Sterimol/B1: 2.22169	Sterimol/B2: 3.41865	Sterimol/B3: 4.0525
Sterimol/B4: 8.30532	Sterimol/L: 11.4766

Surface and Volume Properties
Accessible surface: 461.345	Positive charged surface: 340.27	Negative charged surface: 120.236	Volume: 261.75
Hydrophobic surface: 396.242	Hydrophilic surface: 65.103

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

MMs00051290
APOLLO-ZINC02243427