MMsINC Database Search


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MMsINC code: MMs02257038

Type: Neutral
Formula: C₂₉H₃₃N₂+

SMILES:

[n+]1(c2c(ccc1\C=C\C=C/1\N(c3c(C=C\1)cccc3)CCCC)cccc2)CCCC

InChI:

InChI=1/C29H33N2/c1-3-5-22-30-26(20-18-24-12-7-9-16-28(24)30)14-11-15-27-21-19-25-13-8-10-17-29(25)31(27)23-6-4-2/h7-21H,3-6,22-23H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.944 kcal/mol

Physical Properties
Molecular Weight: 409.597 g/mol	logS: -7.48508	SlogP: 7.4244	Reactive groups: 0

Topological Properties
Globularity: 0.0866167	Sterimol/B1: 2.11466	Sterimol/B2: 2.61837	Sterimol/B3: 7.5284
Sterimol/B4: 9.13451	Sterimol/L: 19.1205

Surface and Volume Properties
Accessible surface: 762.423	Positive charged surface: 473.595	Negative charged surface: 283.65	Volume: 446.125
Hydrophobic surface: 693.53	Hydrophilic surface: 68.893

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.