MMsINC Database Search


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MMsINC code: MMs00104664

Type: Neutral
Formula: C₁₅H₁₉N₂+

SMILES:

[NH+](Cc1ccccc1)(CCc1ncccc1)C

InChI:

InChI=1/C15H18N2/c1-17(13-14-7-3-2-4-8-14)12-10-15-9-5-6-11-16-15/h2-9,11H,10,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0511 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -1.95609	SlogP: 1.60537	Reactive groups: 0

Topological Properties
Globularity: 0.0771894	Sterimol/B1: 2.17565	Sterimol/B2: 2.91438	Sterimol/B3: 4.73829
Sterimol/B4: 5.13593	Sterimol/L: 16.4112

Surface and Volume Properties
Accessible surface: 498.025	Positive charged surface: 354.074	Negative charged surface: 143.951	Volume: 255.125
Hydrophobic surface: 461.563	Hydrophilic surface: 36.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00104665
ASINEX-ZINC00271478