MMsINC Database Search


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MMsINC code: MMs02305606

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

[NH2+](C(Cc1ccc(cc1)C)c1ccccc1)C

InChI:

InChI=1/C16H19N/c1-13-8-10-14(11-9-13)12-16(17-2)15-6-4-3-5-7-15/h3-11,16-17H,12H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4528 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -3.40428	SlogP: 2.56749	Reactive groups: 0

Topological Properties
Globularity: 0.126753	Sterimol/B1: 3.38708	Sterimol/B2: 3.51511	Sterimol/B3: 3.86189
Sterimol/B4: 4.69149	Sterimol/L: 15.3797

Surface and Volume Properties
Accessible surface: 494.606	Positive charged surface: 332.666	Negative charged surface: 161.94	Volume: 261.25
Hydrophobic surface: 456.23	Hydrophilic surface: 38.376

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02305607
NCID-ZINC01669541