MMsINC Database Search


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MMsINC code: MMs00774871

Type: Neutral
Formula: C₁₄H₁₉N₂+

SMILES:

[NH2+](C(C)c1ccccc1)Cc1n(ccc1)C

InChI:

InChI=1/C14H18N2/c1-12(13-7-4-3-5-8-13)15-11-14-9-6-10-16(14)2/h3-10,12,15H,11H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0107 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -1.68625	SlogP: 2.5708	Reactive groups: 0

Topological Properties
Globularity: 0.180987	Sterimol/B1: 2.08882	Sterimol/B2: 2.14956	Sterimol/B3: 5.22434
Sterimol/B4: 6.42612	Sterimol/L: 12.9961

Surface and Volume Properties
Accessible surface: 479.039	Positive charged surface: 312.197	Negative charged surface: 166.841	Volume: 244.25
Hydrophobic surface: 417.271	Hydrophilic surface: 61.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs00774872
CHEMBRIDGE-ZINC04657545