MMsINC Database Search


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MMsINC code: MMs02278361

Type: Neutral
Formula: C₁₁H₁₈N+

SMILES:

[NH3+]C(C(Cc1ccccc1)C)C

InChI:

InChI=1/C11H17N/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9-10H,8,12H2,1-2H3/p+1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6907 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.81763	SlogP: 1.49557	Reactive groups: 0

Topological Properties
Globularity: 0.128488	Sterimol/B1: 2.27135	Sterimol/B2: 2.90694	Sterimol/B3: 4.58037
Sterimol/B4: 4.67781	Sterimol/L: 12.241

Surface and Volume Properties
Accessible surface: 393.907	Positive charged surface: 277.867	Negative charged surface: 116.04	Volume: 195.375
Hydrophobic surface: 301.051	Hydrophilic surface: 92.856

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02278362
NCID-ZINC01634313