MMsINC Database Search


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MMsINC code: MMs03486999

Type: Ionized
Formula: C₁₆H₂₂N₃O+

SMILES:

O1CC[NH+](CC1)CCNc1cc(nc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.34 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -2.24825	SlogP: 0.87022	Reactive groups: 0

Topological Properties
Globularity: 0.0329712	Sterimol/B1: 1.969	Sterimol/B2: 2.74204	Sterimol/B3: 3.62923
Sterimol/B4: 8.86591	Sterimol/L: 15.9348

Surface and Volume Properties
Accessible surface: 539.296	Positive charged surface: 406.227	Negative charged surface: 127.751	Volume: 285.75
Hydrophobic surface: 474.76	Hydrophilic surface: 64.536

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:

MMs03486998
PUBCHEM-ZINC06008604