MMsINC Database Search


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MMsINC code: MMs03336137

Type: Ionized
Formula: C₂₂H₂₅N₄O+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C[NH+]1CCN(CC1)c1ncccn1

InChI:

InChI=1/C22H24N4O/c1-2-5-20(6-3-1)18-27-21-9-7-19(8-10-21)17-25-13-15-26(16-14-25)22-23-11-4-12-24-22/h1-12H,13-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.352 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -4.42541	SlogP: 2.4935	Reactive groups: 0

Topological Properties
Globularity: 0.0398183	Sterimol/B1: 2.97397	Sterimol/B2: 3.93162	Sterimol/B3: 4.62114
Sterimol/B4: 5.59297	Sterimol/L: 22.24

Surface and Volume Properties
Accessible surface: 686.627	Positive charged surface: 500.33	Negative charged surface: 186.297	Volume: 373.25
Hydrophobic surface: 624.217	Hydrophilic surface: 62.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03336136
PUBCHEM-ZINC05649989