MMsINC Database Search


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MMsINC code: MMs02245127

Type: Neutral
Formula: C₁₉H₃₃N₂+

SMILES:

[NH+](=C(\Nc1ccc(cc1)C)/C(CCCC)CC)/CCCC

InChI:

InChI=1/C19H32N2/c1-5-8-10-17(7-3)19(20-15-9-6-2)21-18-13-11-16(4)12-14-18/h11-14,17H,5-10,15H2,1-4H3,(H,20,21)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4576 kcal/mol

Physical Properties
Molecular Weight: 289.487 g/mol	logS: -5.64725	SlogP: 3.90252	Reactive groups: 0

Topological Properties
Globularity: 0.468859	Sterimol/B1: 2.47174	Sterimol/B2: 2.47497	Sterimol/B3: 8.25169
Sterimol/B4: 8.75655	Sterimol/L: 14.8794

Surface and Volume Properties
Accessible surface: 618.869	Positive charged surface: 463.482	Negative charged surface: 155.387	Volume: 343.625
Hydrophobic surface: 538.775	Hydrophilic surface: 80.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs02245128
NCID-ZINC01590073