MMsINC Database Search


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MMsINC code: MMs00273003

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0569 kcal/mol

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

Topological Properties
Globularity: 0.198146	Sterimol/B1: 2.75151	Sterimol/B2: 3.51887	Sterimol/B3: 4.31025
Sterimol/B4: 7.37551	Sterimol/L: 13.501

Surface and Volume Properties
Accessible surface: 486.631	Positive charged surface: 345.899	Negative charged surface: 140.732	Volume: 253.75
Hydrophobic surface: 429.206	Hydrophilic surface: 57.425

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00273004
ASINEX-ZINC02485350