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MMsINC code: MMs03116844

Type: Neutral
Formula: C₂₉H₅₂N₂

SMILES:

N(CCCCCCCCCCN1CCCc2c1cccc2)(CCCCC)CCCCC

InChI:

InChI=1/C29H52N2/c1-3-5-15-23-30(24-16-6-4-2)25-17-11-9-7-8-10-12-18-26-31-27-19-21-28-20-13-14-22-29(28)31/h13-14,20,22H,3-12,15-19,21,23-27H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4706 kcal/mol

Physical Properties
Molecular Weight: 428.749 g/mol	logS: -7.58262	SlogP: 8.24237	Reactive groups: 0

Topological Properties
Globularity: 0.030483	Sterimol/B1: 2.05072	Sterimol/B2: 5.01132	Sterimol/B3: 5.06246
Sterimol/B4: 12.9823	Sterimol/L: 25.4947

Surface and Volume Properties
Accessible surface: 927.446	Positive charged surface: 739.12	Negative charged surface: 188.326	Volume: 508.75
Hydrophobic surface: 872.247	Hydrophilic surface: 55.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: 0

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Ions/Tautomers related molecules

MMs03116845
PUBCHEM-ZINC04366813