MMsINC Database Search


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MMsINC code: MMs01290548

Type: Neutral
Formula: C₁₈H₂₀N+

SMILES:

[NH2+]1CCC(CC1)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C18H19N/c1-3-7-16-14(5-1)15-6-2-4-8-17(15)18(16)13-9-11-19-12-10-13/h1-8,13,18-19H,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0291 kcal/mol

Physical Properties
Molecular Weight: 250.365 g/mol	logS: -4.52796	SlogP: 2.7723	Reactive groups: 0

Topological Properties
Globularity: 0.0906386	Sterimol/B1: 2.83852	Sterimol/B2: 2.99805	Sterimol/B3: 3.68855
Sterimol/B4: 8.94568	Sterimol/L: 11.9245

Surface and Volume Properties
Accessible surface: 478.005	Positive charged surface: 333.988	Negative charged surface: 135.771	Volume: 271.25
Hydrophobic surface: 422.404	Hydrophilic surface: 55.601

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

MMs01290549
ENAMINE-ZINC03111510