MMsINC Database Search


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MMsINC code: MMs00404689

Type: Ionized
Formula: C₂₂H₂₈N₃O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C[NH+]2CCN(CC2)c2cc(ccc2C)C)cc1

InChI:

InChI=1/C22H27N3O2/c1-16-4-5-17(2)21(14-16)25-12-10-24(11-13-25)15-22(27)23-20-8-6-19(7-9-20)18(3)26/h4-9,14H,10-13,15H2,1-3H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.527 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.27772	SlogP: 1.84964	Reactive groups: 0

Topological Properties
Globularity: 0.0293056	Sterimol/B1: 2.06634	Sterimol/B2: 2.7137	Sterimol/B3: 4.0795
Sterimol/B4: 7.43145	Sterimol/L: 21.1541

Surface and Volume Properties
Accessible surface: 670.885	Positive charged surface: 455.21	Negative charged surface: 215.675	Volume: 379.625
Hydrophobic surface: 559.731	Hydrophilic surface: 111.154

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:

MMs00404688
ASINEX-ZINC04926379