MMsINC Database Search


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MMsINC code: MMs01725536

Type: Neutral
Formula: C₁₉H₂₂N+

SMILES:

[NH2+](CCC=C1c2c(CCc3c1cccc3)cccc2)C

InChI:

InChI=1/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9872 kcal/mol

Physical Properties
Molecular Weight: 264.392 g/mol	logS: -4.11202	SlogP: 2.61743	Reactive groups: 0

Topological Properties
Globularity: 0.133879	Sterimol/B1: 3.75495	Sterimol/B2: 4.01157	Sterimol/B3: 4.51538
Sterimol/B4: 7.28635	Sterimol/L: 14.4833

Surface and Volume Properties
Accessible surface: 534.005	Positive charged surface: 387.509	Negative charged surface: 146.496	Volume: 294.375
Hydrophobic surface: 470.083	Hydrophilic surface: 63.922

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

MMs01725537
FDA-ZINC01530741