MMsINC Database Search


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MMsINC code: MMs00783014

Type: Ionized
Formula: C₁₃H₂₀N₃O+

SMILES:

O=C(N1CC[NH+](CC1)CCC)c1ccncc1

InChI:

InChI=1/C13H19N3O/c1-2-7-15-8-10-16(11-9-15)13(17)12-3-5-14-6-4-12/h3-6H,2,7-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6219 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -0.7182	SlogP: -0.1677	Reactive groups: 0

Topological Properties
Globularity: 0.0920636	Sterimol/B1: 2.85874	Sterimol/B2: 3.54631	Sterimol/B3: 3.74442
Sterimol/B4: 4.89627	Sterimol/L: 15.3564

Surface and Volume Properties
Accessible surface: 480.457	Positive charged surface: 385.358	Negative charged surface: 95.0994	Volume: 247.25
Hydrophobic surface: 385.797	Hydrophilic surface: 94.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00783013
CHEMBRIDGE-ZINC04748818