MMsINC Database Search


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MMsINC code: MMs02301895

Type: Neutral
Formula: C₁₇H₂₀N+

SMILES:

[NH2+]1CCCC(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19N/c1-3-8-14(9-4-1)16-12-7-13-18-17(16)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/p+1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2731 kcal/mol

Physical Properties
Molecular Weight: 238.354 g/mol	logS: -3.3573	SlogP: 2.9642	Reactive groups: 0

Topological Properties
Globularity: 0.340978	Sterimol/B1: 3.35353	Sterimol/B2: 3.52584	Sterimol/B3: 4.11777
Sterimol/B4: 7.34499	Sterimol/L: 12.2387

Surface and Volume Properties
Accessible surface: 473.258	Positive charged surface: 327.471	Negative charged surface: 145.787	Volume: 265
Hydrophobic surface: 431.683	Hydrophilic surface: 41.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02301896
NCID-ZINC01665761