MMsINC Database Search


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MMsINC code: MMs01764039

Type: Neutral
Formula: C₁₉H₃₀N+

SMILES:

[NH2+](C(C)c1ccccc1)C1(CCCCCCC1)CC=C

InChI:

InChI=1/C19H29N/c1-3-14-19(15-10-5-4-6-11-16-19)20-17(2)18-12-8-7-9-13-18/h3,7-9,12-13,17,20H,1,4-6,10-11,14-16H2,2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5258 kcal/mol

Physical Properties
Molecular Weight: 272.456 g/mol	logS: -4.62138	SlogP: 4.4657	Reactive groups: 0

Topological Properties
Globularity: 0.213186	Sterimol/B1: 2.58349	Sterimol/B2: 4.51216	Sterimol/B3: 4.81027
Sterimol/B4: 7.45893	Sterimol/L: 12.2347

Surface and Volume Properties
Accessible surface: 526.122	Positive charged surface: 373.092	Negative charged surface: 153.031	Volume: 320.625
Hydrophobic surface: 466.472	Hydrophilic surface: 59.65

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

MMs01764040
IBS-ZINC01249506