MMsINC Database Search


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MMsINC code: MMs01725434

Type: Neutral
Formula: C₁₈H₂₀N+

SMILES:

[NH2+](CC12CCC(c3c1cccc3)c1c2cccc1)C

InChI:

InChI=1/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3/p+1/t13-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0246 kcal/mol

Physical Properties
Molecular Weight: 250.365 g/mol	logS: -3.89075	SlogP: 2.405	Reactive groups: 0

Topological Properties
Globularity: 0.295704	Sterimol/B1: 3.51282	Sterimol/B2: 3.74384	Sterimol/B3: 4.39141
Sterimol/B4: 7.55307	Sterimol/L: 12.4556

Surface and Volume Properties
Accessible surface: 477.378	Positive charged surface: 333.736	Negative charged surface: 143.641	Volume: 271.875
Hydrophobic surface: 433.552	Hydrophilic surface: 43.826

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

MMs01725435
FDA-ZINC01481983