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MMsINC code: MMs00895534

Type: Ionized
Formula: C₂₂H₃₃N₄O+

SMILES:

O=C(NCC[NH+]1CCCCCC1)c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C22H32N4O/c27-22(23-12-15-25-13-6-1-2-7-14-25)18-10-11-21-20(16-18)24-17-26(21)19-8-4-3-5-9-19/h10-11,16-17,19H,1-9,12-15H2,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4258 kcal/mol

Physical Properties
Molecular Weight: 369.533 g/mol	logS: -4.14528	SlogP: 2.8257	Reactive groups: 0

Topological Properties
Globularity: 0.030416	Sterimol/B1: 3.26587	Sterimol/B2: 3.35178	Sterimol/B3: 3.98234
Sterimol/B4: 5.15497	Sterimol/L: 21.7399

Surface and Volume Properties
Accessible surface: 679.753	Positive charged surface: 538.376	Negative charged surface: 141.377	Volume: 389.875
Hydrophobic surface: 593.449	Hydrophilic surface: 86.304

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

search links for this molecule:

Parent related molecule:

MMs00895533
CHEMDIV-ZINC02941153