MMsINC Database Search


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MMsINC code: MMs01009073

Type: Ionized
Formula: C₁₄H₂₀N₃+

SMILES:

[NH+]1(CCCCC1)C(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H19N3/c1-11(17-9-5-2-6-10-17)14-15-12-7-3-4-8-13(12)16-14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,15,16)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1307 kcal/mol

Physical Properties
Molecular Weight: 230.335 g/mol	logS: -2.56482	SlogP: 1.7882	Reactive groups: 0

Topological Properties
Globularity: 0.0879064	Sterimol/B1: 2.33	Sterimol/B2: 2.91311	Sterimol/B3: 4.18061
Sterimol/B4: 6.81633	Sterimol/L: 13.906

Surface and Volume Properties
Accessible surface: 468.869	Positive charged surface: 340.743	Negative charged surface: 128.125	Volume: 246
Hydrophobic surface: 408.347	Hydrophilic surface: 60.522

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:

MMs01009071
CHEMDIV-ZINC06745974