MMsINC Database Search


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MMsINC code: MMs00573937

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[nH+]1c2c(CC(CC2)C)c(N)c2c1cccc2

InChI:

InChI=1/C14H16N2/c1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h2-5,9H,6-8H2,1H3,(H2,15,16)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1993 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -3.27394	SlogP: 2.36084	Reactive groups: 0

Topological Properties
Globularity: 0.0301505	Sterimol/B1: 2.88902	Sterimol/B2: 2.98743	Sterimol/B3: 3.87317
Sterimol/B4: 4.94638	Sterimol/L: 13.5468

Surface and Volume Properties
Accessible surface: 428.313	Positive charged surface: 305.296	Negative charged surface: 117.733	Volume: 225.125
Hydrophobic surface: 337.975	Hydrophilic surface: 90.338

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

MMs00573938
CHEMBLOCK-ZINC04722755