MMsINC Database Search


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MMsINC code: MMs02547995

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[NH2+]1CCN(CC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H16N2/c1-2-4-13-11-14(6-5-12(13)3-1)16-9-7-15-8-10-16/h1-6,11,15H,7-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7265 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -3.08156	SlogP: 1.2232	Reactive groups: 0

Topological Properties
Globularity: 0.0526613	Sterimol/B1: 3.18814	Sterimol/B2: 3.70288	Sterimol/B3: 3.90253
Sterimol/B4: 4.56259	Sterimol/L: 13.6637

Surface and Volume Properties
Accessible surface: 446.476	Positive charged surface: 321.959	Negative charged surface: 113.035	Volume: 227.875
Hydrophobic surface: 377.687	Hydrophilic surface: 68.789

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs02547996
OAKWOOD-ZINC03716177