MMsINC Database Search


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MMsINC code: MMs02220668

Type: Neutral
Formula: C₁₆H₁₆N+

SMILES:

[NH2+]1CC=Cc2c(cccc2)C1c1ccccc1

InChI:

InChI=1/C16H15N/c1-2-8-14(9-3-1)16-15-11-5-4-7-13(15)10-6-12-17-16/h1-11,16-17H,12H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9901 kcal/mol

Physical Properties
Molecular Weight: 222.311 g/mol	logS: -3.49711	SlogP: 2.4617	Reactive groups: 0

Topological Properties
Globularity: 0.141221	Sterimol/B1: 3.59009	Sterimol/B2: 3.74388	Sterimol/B3: 5.13469
Sterimol/B4: 5.18748	Sterimol/L: 12.5831

Surface and Volume Properties
Accessible surface: 451.471	Positive charged surface: 282.886	Negative charged surface: 168.585	Volume: 240.75
Hydrophobic surface: 405.122	Hydrophilic surface: 46.349

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

MMs02220669
NCID-ZINC01557517