MMsINC Database Search


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MMsINC code: MMs01160421

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C([NH2+]CCCCC)C)c1cc(ccc1)C

InChI:

InChI=1/C22H27N3O/c1-4-5-8-14-23-17(3)21-24-20-13-7-6-12-19(20)22(26)25(21)18-11-9-10-16(2)15-18/h6-7,9-13,15,17,23H,4-5,8,14H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9258 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -6.01242	SlogP: 3.82752	Reactive groups: 0

Topological Properties
Globularity: 0.12182	Sterimol/B1: 4.08929	Sterimol/B2: 4.84298	Sterimol/B3: 7.07643
Sterimol/B4: 7.5463	Sterimol/L: 16.2801

Surface and Volume Properties
Accessible surface: 663.875	Positive charged surface: 450.991	Negative charged surface: 212.883	Volume: 372.875
Hydrophobic surface: 576.992	Hydrophilic surface: 86.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01160420
COMGENEX-ZINC04781863