MMsINC Database Search


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MMsINC code: MMs03045162

Type: Ionized
Formula: C₂₂H₃₃N₄O+

SMILES:

O(CC)c1ccccc1-n1nc(c2CCCCNc12)C1CC[NH+](CC1)CC

InChI:

InChI=1/C22H32N4O/c1-3-25-15-12-17(13-16-25)21-18-9-7-8-14-23-22(18)26(24-21)19-10-5-6-11-20(19)27-4-2/h5-6,10-11,17,23H,3-4,7-9,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1222 kcal/mol

Physical Properties
Molecular Weight: 369.533 g/mol	logS: -3.42711	SlogP: 2.80137	Reactive groups: 0

Topological Properties
Globularity: 0.0836008	Sterimol/B1: 3.40024	Sterimol/B2: 4.12035	Sterimol/B3: 5.86727
Sterimol/B4: 6.91735	Sterimol/L: 15.9169

Surface and Volume Properties
Accessible surface: 645.169	Positive charged surface: 502.912	Negative charged surface: 142.257	Volume: 391.625
Hydrophobic surface: 560.541	Hydrophilic surface: 84.628

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:

MMs03045161
PUBCHEM-ZINC03694060