MMsINC Database Search


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MMsINC code: MMs02303120

Type: Neutral
Formula: C₁₇H₂₀N+

SMILES:

[NH3+]C(Cc1ccccc1)c1cc2CCCc2cc1

InChI:

InChI=1/C17H19N/c18-17(11-13-5-2-1-3-6-13)16-10-9-14-7-4-8-15(14)12-16/h1-3,5-6,9-10,12,17H,4,7-8,11,18H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0044 kcal/mol

Physical Properties
Molecular Weight: 238.354 g/mol	logS: -4.2158	SlogP: 2.79641	Reactive groups: 0

Topological Properties
Globularity: 0.0544121	Sterimol/B1: 3.03223	Sterimol/B2: 3.52588	Sterimol/B3: 3.91296
Sterimol/B4: 4.84068	Sterimol/L: 16.0366

Surface and Volume Properties
Accessible surface: 497.656	Positive charged surface: 343.285	Negative charged surface: 154.371	Volume: 265.375
Hydrophobic surface: 446.021	Hydrophilic surface: 51.635

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

MMs02303121
NCID-ZINC01667013