MMsINC Database Search


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MMsINC code: MMs02251659

Type: Neutral
Formula: C₁₅H₁₉N₂+

SMILES:

[NH3+]CC(c1cc(C)c(N)cc1)c1ccccc1

InChI:

InChI=1/C15H18N2/c1-11-9-13(7-8-15(11)17)14(10-16)12-5-3-2-4-6-12/h2-9,14H,10,16-17H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7363 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -2.61069	SlogP: 1.95102	Reactive groups: 0

Topological Properties
Globularity: 0.231865	Sterimol/B1: 2.39134	Sterimol/B2: 3.52924	Sterimol/B3: 5.65619
Sterimol/B4: 5.77363	Sterimol/L: 12.0852

Surface and Volume Properties
Accessible surface: 476.117	Positive charged surface: 332.284	Negative charged surface: 143.832	Volume: 252.25
Hydrophobic surface: 354.131	Hydrophilic surface: 121.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02251660
NCID-ZINC01597907