MMsINC Database Search


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MMsINC code: MMs00000400

Type: Neutral
Formula: C₁₄H₂₁N₂+

SMILES:

[NH3+]CCc1c2cc(ccc2[nH]c1)CCCC

InChI:

InChI=1/C14H20N2/c1-2-3-4-11-5-6-14-13(9-11)12(7-8-15)10-16-14/h5-6,9-10,16H,2-4,7-8,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1313 kcal/mol

Physical Properties
Molecular Weight: 217.336 g/mol	logS: -3.39636	SlogP: 2.29484	Reactive groups: 0

Topological Properties
Globularity: 0.0659698	Sterimol/B1: 2.31465	Sterimol/B2: 3.3553	Sterimol/B3: 4.18762
Sterimol/B4: 7.25314	Sterimol/L: 13.4762

Surface and Volume Properties
Accessible surface: 493.862	Positive charged surface: 381.09	Negative charged surface: 108.767	Volume: 246.125
Hydrophobic surface: 343.837	Hydrophilic surface: 150.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00000401
ACDBLOCKS-ZINC01787658