MMsINC Database Search


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MMsINC code: MMs01164044

Type: Ionized
Formula: C₁₉H₂₂N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C([NH2+]CC)CC)c1ccccc1

InChI:

InChI=1/C19H21N3O/c1-3-16(20-4-2)18-21-17-13-9-8-12-15(17)19(23)22(18)14-10-6-5-7-11-14/h5-13,16,20H,3-4H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3199 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -4.50806	SlogP: 2.7389	Reactive groups: 0

Topological Properties
Globularity: 0.208805	Sterimol/B1: 2.46058	Sterimol/B2: 5.00286	Sterimol/B3: 6.34384
Sterimol/B4: 7.82941	Sterimol/L: 13.1532

Surface and Volume Properties
Accessible surface: 570.258	Positive charged surface: 359.766	Negative charged surface: 210.492	Volume: 319.75
Hydrophobic surface: 478.23	Hydrophilic surface: 92.028

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

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Parent related molecule:

MMs01164043
COMGENEX-ZINC04872138