MMsINC Database Search


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MMsINC code: MMs03649504

Type: Ionized
Formula: C₁₆H₂₃N₃O+2

SMILES:

o1cccc1C([NH+]1CCC[NH2+]CC1)c1ccncc1C

InChI:

InChI=1/C16H21N3O/c1-13-12-18-7-5-14(13)16(15-4-2-11-20-15)19-9-3-6-17-8-10-19/h2,4-5,7,11-12,16-17H,3,6,8-10H2,1H3/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4554 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -1.7469	SlogP: 0.01992	Reactive groups: 0

Topological Properties
Globularity: 0.292018	Sterimol/B1: 1.969	Sterimol/B2: 3.19877	Sterimol/B3: 6.80256
Sterimol/B4: 7.64576	Sterimol/L: 12.1336

Surface and Volume Properties
Accessible surface: 506.659	Positive charged surface: 389.973	Negative charged surface: 116.686	Volume: 288
Hydrophobic surface: 426.887	Hydrophilic surface: 79.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs03649503
PUBCHEM-ZINC06268682