MMsINC Database Search


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MMsINC code: MMs00102559

Type: Ionized
Formula: C₁₈H₂₀N₃O+

SMILES:

O=C(NCc1ccccc1)C([NH3+])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3O/c19-16(18(22)21-11-13-6-2-1-3-7-13)10-14-12-20-17-9-5-4-8-15(14)17/h1-9,12,16,20H,10-11,19H2,(H,21,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4781 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -3.31725	SlogP: 1.90367	Reactive groups: 0

Topological Properties
Globularity: 0.0724062	Sterimol/B1: 2.86149	Sterimol/B2: 3.49163	Sterimol/B3: 3.77266
Sterimol/B4: 6.03714	Sterimol/L: 17.4913

Surface and Volume Properties
Accessible surface: 575.91	Positive charged surface: 361.67	Negative charged surface: 210.893	Volume: 302.625
Hydrophobic surface: 435.809	Hydrophilic surface: 140.101

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00102558
ASINEX-ZINC00264242