MMsINC Database Search


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MMsINC code: MMs02502783

Type: Neutral
Formula: C₁₈H₂₄N₄+2

SMILES:

[nH+]1c2N(CC3N(CC[NH+](C3)Cc3ccccc3)c2ccc1)C

InChI:

InChI=1/C18H22N4/c1-20-13-16-14-21(12-15-6-3-2-4-7-15)10-11-22(16)17-8-5-9-19-18(17)20/h2-9,16H,10-14H2,1H3/p+2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.219 kcal/mol

Physical Properties
Molecular Weight: 296.418 g/mol	logS: -2.20751	SlogP: 0.4906	Reactive groups: 0

Topological Properties
Globularity: 0.0684681	Sterimol/B1: 2.51928	Sterimol/B2: 3.82922	Sterimol/B3: 3.95881
Sterimol/B4: 7.61319	Sterimol/L: 16.2009

Surface and Volume Properties
Accessible surface: 556.811	Positive charged surface: 441.963	Negative charged surface: 114.848	Volume: 311.5
Hydrophobic surface: 488.23	Hydrophilic surface: 68.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02502785
NCID-ZINC05822902