MMsINC Database Search


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MMsINC code: MMs02389201

Type: Neutral
Formula: C₂₄H₃₁N₂+

SMILES:

[N+]=1(c2c(cccc2)C(C)(C)C=1\C=C/c1ccc(N(CC)CC)cc1C)C

InChI:

InChI=1/C24H31N2/c1-7-26(8-2)20-15-13-19(18(3)17-20)14-16-23-24(4,5)21-11-9-10-12-22(21)25(23)6/h9-17H,7-8H2,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.416 kcal/mol

Physical Properties
Molecular Weight: 347.526 g/mol	logS: -5.62702	SlogP: 5.56062	Reactive groups: 0

Topological Properties
Globularity: 0.235409	Sterimol/B1: 2.05029	Sterimol/B2: 3.71696	Sterimol/B3: 6.84896
Sterimol/B4: 7.92168	Sterimol/L: 14.0058

Surface and Volume Properties
Accessible surface: 610.503	Positive charged surface: 420.685	Negative charged surface: 189.818	Volume: 381.75
Hydrophobic surface: 517.244	Hydrophilic surface: 93.259

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.