MMsINC Database Search


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MMsINC code: MMs03211449

Type: Neutral
Formula: C₂₇H₃₃N₂+

SMILES:

[N+](CC)(CC)=C1C=CC(C=C1)=Cc1ccc(cc1)-c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C27H33N2/c1-5-28(6-2)26-17-11-23(12-18-26)21-22-9-13-24(14-10-22)25-15-19-27(20-16-25)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.568 kcal/mol

Physical Properties
Molecular Weight: 385.575 g/mol	logS: -7.30615	SlogP: 6.2025	Reactive groups: 0

Topological Properties
Globularity: 0.0355904	Sterimol/B1: 1.969	Sterimol/B2: 5.40345	Sterimol/B3: 5.65205
Sterimol/B4: 6.05559	Sterimol/L: 21.5545

Surface and Volume Properties
Accessible surface: 739.234	Positive charged surface: 464.331	Negative charged surface: 259.438	Volume: 428.625
Hydrophobic surface: 635.491	Hydrophilic surface: 103.743

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.