MMsINC Database Search


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MMsINC code: MMs00273001

Type: Neutral
Formula: C₁₅H₁₉N₂+

SMILES:

[NH2+](C(c1ccccc1)c1ccncc1)CCC

InChI:

InChI=1/C15H18N2/c1-2-10-17-15(13-6-4-3-5-7-13)14-8-11-16-12-9-14/h3-9,11-12,15,17H,2,10H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0565 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -2.13973	SlogP: 2.2399	Reactive groups: 0

Topological Properties
Globularity: 0.19808	Sterimol/B1: 2.75156	Sterimol/B2: 3.51931	Sterimol/B3: 4.31004
Sterimol/B4: 7.37578	Sterimol/L: 13.5007

Surface and Volume Properties
Accessible surface: 492.975	Positive charged surface: 352.792	Negative charged surface: 140.183	Volume: 253.75
Hydrophobic surface: 434.866	Hydrophilic surface: 58.109

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

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

MMs00273002
ASINEX-ZINC02485346