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PUBCHEM-ZINC04796518

MMsINC code: MMs03172628

Type: Ionized
Formula: C₂₂H₃₃N₄O+

SMILES:

O=C(N(CCC#N)C1CC[NH+](CC1)Cc1ccccc1)NC1CCCCC1

InChI:

InChI=1/C22H32N4O/c23-14-7-15-26(22(27)24-20-10-5-2-6-11-20)21-12-16-25(17-13-21)18-19-8-3-1-4-9-19/h1,3-4,8-9,20-21H,2,5-7,10-13,15-18H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.61526 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.533 g/mol	logS: -3.42255	SlogP: 2.75828	Reactive groups: 0

Topological Properties
Globularity: 0.103706	Sterimol/B1: 2.54406	Sterimol/B2: 2.8859	Sterimol/B3: 5.88919
Sterimol/B4: 10.333	Sterimol/L: 17.0177

Surface and Volume Properties
Accessible surface: 695.182	Positive charged surface: 514.71	Negative charged surface: 180.471	Volume: 396.25
Hydrophobic surface: 576.681	Hydrophilic surface: 118.501

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

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Parent related molecule:

MMs03172627
PUBCHEM-ZINC04796518