MMsINC Database Search


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MMsINC code: MMs02842049

Type: Ionized
Formula: C₁₉H₂₆N₃+

SMILES:

[NH+](CCN1c2c(CNc3c1cccc3)cccc2)(CC)CC

InChI:

InChI=1/C19H25N3/c1-3-21(4-2)13-14-22-18-11-7-5-9-16(18)15-20-17-10-6-8-12-19(17)22/h5-12,20H,3-4,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.987 kcal/mol

Physical Properties
Molecular Weight: 296.438 g/mol	logS: -3.58293	SlogP: 2.9413	Reactive groups: 0

Topological Properties
Globularity: 0.220871	Sterimol/B1: 3.07953	Sterimol/B2: 5.40605	Sterimol/B3: 5.98666
Sterimol/B4: 6.73039	Sterimol/L: 12.7069

Surface and Volume Properties
Accessible surface: 570.135	Positive charged surface: 400.217	Negative charged surface: 169.917	Volume: 323.75
Hydrophobic surface: 484.071	Hydrophilic surface: 86.064

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02842048
PUBCHEM-ZINC01999706