MMsINC Database Search


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MMsINC code: MMs01005235

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

O=C(C[NH+]1CCN(CC1)c1ccccc1)c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C20H21N3O/c24-20(17-6-7-19-16(14-17)8-9-21-19)15-22-10-12-23(13-11-22)18-4-2-1-3-5-18/h1-9,14,21H,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.906 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -3.72378	SlogP: 1.7557	Reactive groups: 0

Topological Properties
Globularity: 0.0533956	Sterimol/B1: 3.07263	Sterimol/B2: 3.0886	Sterimol/B3: 4.38567
Sterimol/B4: 5.01269	Sterimol/L: 20.0126

Surface and Volume Properties
Accessible surface: 595.107	Positive charged surface: 387.249	Negative charged surface: 201.538	Volume: 331.25
Hydrophobic surface: 485.155	Hydrophilic surface: 109.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01005234
CHEMDIV-ZINC06737105