MMsINC Database Search


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MMsINC code: MMs01763639

Type: Ionized
Formula: C₂₂H₂₅N₄O+

SMILES:

O1CC[NH+](CC1)CCN1c2c(-n3cc(nc13)-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H24N4O/c1-17-6-8-18(9-7-17)19-16-26-21-5-3-2-4-20(21)25(22(26)23-19)11-10-24-12-14-27-15-13-24/h2-9,16H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.369 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -5.44856	SlogP: 2.21432	Reactive groups: 0

Topological Properties
Globularity: 0.0433365	Sterimol/B1: 3.00996	Sterimol/B2: 3.27369	Sterimol/B3: 3.63418
Sterimol/B4: 10.6736	Sterimol/L: 17.2235

Surface and Volume Properties
Accessible surface: 660.884	Positive charged surface: 458.599	Negative charged surface: 202.286	Volume: 370.625
Hydrophobic surface: 588.262	Hydrophilic surface: 72.622

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01763638
IBS-ZINC01245807