MMsINC Database Search


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MMsINC code: MMs00832874

Type: Ionized
Formula: C₁₆H₂₂N₃O+

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)C[NH2+]C(C)(C)C

InChI:

InChI=1/C16H21N3O/c1-11-9-14(12-7-5-6-8-13(12)18-11)19-15(20)10-17-16(2,3)4/h5-9,17H,10H2,1-4H3,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4555 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -3.21308	SlogP: 1.84362	Reactive groups: 0

Topological Properties
Globularity: 0.0376906	Sterimol/B1: 1.969	Sterimol/B2: 3.39731	Sterimol/B3: 3.59256
Sterimol/B4: 8.99892	Sterimol/L: 15.8467

Surface and Volume Properties
Accessible surface: 552.752	Positive charged surface: 361.542	Negative charged surface: 185.487	Volume: 289.375
Hydrophobic surface: 430.278	Hydrophilic surface: 122.474

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

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Parent related molecule:

MMs00832873
CHEMDIV-ZINC00104297