MMsINC Database Search


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MMsINC code: MMs02286966

Type: Ionized
Formula: C₁₇H₂₂N₃O+

SMILES:

O=C(N)C(NCc1ccccc1)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C17H21N3O/c18-17(21)16(20-12-15-9-5-2-6-10-15)13-19-11-14-7-3-1-4-8-14/h1-10,16,19-20H,11-13H2,(H2,18,21)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4468 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -2.91439	SlogP: 0.9265	Reactive groups: 0

Topological Properties
Globularity: 0.117691	Sterimol/B1: 3.27502	Sterimol/B2: 3.62502	Sterimol/B3: 3.8565
Sterimol/B4: 8.43208	Sterimol/L: 13.9015

Surface and Volume Properties
Accessible surface: 578.073	Positive charged surface: 364.354	Negative charged surface: 213.718	Volume: 303.875
Hydrophobic surface: 453.916	Hydrophilic surface: 124.157

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02286965
NCID-ZINC01646340