MMsINC Database Search


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MMsINC code: MMs02316784

Type: Neutral
Formula: C₁₆H₂₄N₃+

SMILES:

[NH+](CCCNc1cc2c(cc1)ccnc2)(CC)CC

InChI:

InChI=1/C16H23N3/c1-3-19(4-2)11-5-9-18-16-7-6-14-8-10-17-13-15(14)12-16/h6-8,10,12-13,18H,3-5,9,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3859 kcal/mol

Physical Properties
Molecular Weight: 258.389 g/mol	logS: -2.53077	SlogP: 1.9615	Reactive groups: 0

Topological Properties
Globularity: 0.0414796	Sterimol/B1: 1.97268	Sterimol/B2: 2.92844	Sterimol/B3: 5.17668
Sterimol/B4: 5.29559	Sterimol/L: 18.4313

Surface and Volume Properties
Accessible surface: 544.915	Positive charged surface: 412.313	Negative charged surface: 123.551	Volume: 290.125
Hydrophobic surface: 441.801	Hydrophilic surface: 103.114

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

MMs02316785
NCID-ZINC01683219