MMsINC Database Search


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MMsINC code: MMs02219001

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

[NH+](C(c1ccccc1C)c1ccccc1)(C)C

InChI:

InChI=1/C16H19N/c1-13-9-7-8-12-15(13)16(17(2)3)14-10-5-4-6-11-14/h4-12,16H,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1629 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -3.47376	SlogP: 2.32442	Reactive groups: 0

Topological Properties
Globularity: 0.396476	Sterimol/B1: 2.02104	Sterimol/B2: 3.34652	Sterimol/B3: 5.83669
Sterimol/B4: 6.80012	Sterimol/L: 11.8938

Surface and Volume Properties
Accessible surface: 466.567	Positive charged surface: 316.381	Negative charged surface: 150.186	Volume: 261.75
Hydrophobic surface: 421.857	Hydrophilic surface: 44.71

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

MMs02219002
NCID-ZINC01555247