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MMsINC code: MMs03402256

Type: Neutral
Formula: C₂₂H₃₅N₆O₂+

SMILES:

O=C1N(CCN2CCCCC2)C(=O)N(c2[nH]c3[n+](c12)cc(n3CCCCCC)C)C

InChI:

InChI=1/C22H34N6O2/c1-4-5-6-10-13-26-17(2)16-28-18-19(23-21(26)28)24(3)22(30)27(20(18)29)15-14-25-11-8-7-9-12-25/h16H,4-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.02 kcal/mol

Physical Properties
Molecular Weight: 415.562 g/mol	logS: -4.3909	SlogP: 3.20792	Reactive groups: 0

Topological Properties
Globularity: 0.0316627	Sterimol/B1: 2.15072	Sterimol/B2: 4.85006	Sterimol/B3: 4.87271
Sterimol/B4: 6.6742	Sterimol/L: 23.3344

Surface and Volume Properties
Accessible surface: 745.336	Positive charged surface: 620.81	Negative charged surface: 124.526	Volume: 422.125
Hydrophobic surface: 599.601	Hydrophilic surface: 145.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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

MMs03402257
PUBCHEM-ZINC05824945