MMsINC Database Search


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MMsINC code: MMs02968059

Type: Neutral
Formula: C₂₄H₂₉N₄+

SMILES:

[N+](=CNc1cnc(nc1)-c1ccc(cc1)-c1ccc(cc1)CCCCC)(C)C

InChI:

InChI=1/C24H28N4/c1-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)24-25-16-23(17-26-24)27-18-28(2)3/h8-18H,4-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.974 kcal/mol

Physical Properties
Molecular Weight: 373.524 g/mol	logS: -7.99734	SlogP: 5.25557	Reactive groups: 0

Topological Properties
Globularity: 0.0149424	Sterimol/B1: 2.46543	Sterimol/B2: 3.69004	Sterimol/B3: 4.53989
Sterimol/B4: 4.56564	Sterimol/L: 25.3928

Surface and Volume Properties
Accessible surface: 735.279	Positive charged surface: 540.578	Negative charged surface: 179.165	Volume: 401
Hydrophobic surface: 613.728	Hydrophilic surface: 121.551

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.