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MMsINC code: MMs02505639

Type: Neutral
Formula: C₂₂H₄₂N₆O₂

SMILES:

O=C(N1CCCCC1)CN1CCNCCN(CCNCC1)CC(=O)N1CCCCC1

InChI:

InChI=1/C22H42N6O2/c29-21(27-11-3-1-4-12-27)19-25-15-7-23-9-17-26(18-10-24-8-16-25)20-22(30)28-13-5-2-6-14-28/h23-24H,1-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.77 kcal/mol

Physical Properties
Molecular Weight: 422.618 g/mol	logS: -0.7105	SlogP: -0.1918	Reactive groups: 0

Topological Properties
Globularity: 0.0711126	Sterimol/B1: 2.84034	Sterimol/B2: 3.30634	Sterimol/B3: 5.54518
Sterimol/B4: 7.82992	Sterimol/L: 19.6377

Surface and Volume Properties
Accessible surface: 715.194	Positive charged surface: 629.561	Negative charged surface: 85.6329	Volume: 438.25
Hydrophobic surface: 653.524	Hydrophilic surface: 61.67

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02505640
NCID-ZINC05841118