MMsINC Database Search


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MMsINC code: MMs01885559

Type: Neutral
Formula: C₁₈H₂₂N₃+

SMILES:

[NH+](CCCNc1c2c(nc3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C18H21N3/c1-21(2)13-7-12-19-18-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)18/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4003 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -3.69183	SlogP: 2.3345	Reactive groups: 0

Topological Properties
Globularity: 0.0424099	Sterimol/B1: 2.28094	Sterimol/B2: 3.9693	Sterimol/B3: 5.17515
Sterimol/B4: 7.05965	Sterimol/L: 15.1172

Surface and Volume Properties
Accessible surface: 564.69	Positive charged surface: 405.052	Negative charged surface: 149.461	Volume: 301.375
Hydrophobic surface: 461.41	Hydrophilic surface: 103.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs01885560
IBS-ZINC04362176