MMsINC Database Search


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MMsINC code: MMs02248153

Type: Neutral
Formula: C₁₇H₂₀N+

SMILES:

[NH+]1(CCc2c(C1)cccc2)CCc1ccccc1

InChI:

InChI=1/C17H19N/c1-2-6-15(7-3-1)10-12-18-13-11-16-8-4-5-9-17(16)14-18/h1-9H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1345 kcal/mol

Physical Properties
Molecular Weight: 238.354 g/mol	logS: -3.24518	SlogP: 2.13664	Reactive groups: 0

Topological Properties
Globularity: 0.0503758	Sterimol/B1: 3.25362	Sterimol/B2: 3.3762	Sterimol/B3: 4.09635
Sterimol/B4: 4.19129	Sterimol/L: 16.6158

Surface and Volume Properties
Accessible surface: 505.848	Positive charged surface: 330.038	Negative charged surface: 175.81	Volume: 265.5
Hydrophobic surface: 485.522	Hydrophilic surface: 20.326

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

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

MMs02248154
NCID-ZINC01593750