MMsINC Database Search


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MMsINC code: MMs02293210

Type: Ionized
Formula: C₁₅H₂₀N₃O₂+

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2)CCN1CC[NH2+]CC1

InChI:

InChI=1/C15H19N3O2/c19-15(20-10-9-18-7-5-16-6-8-18)14-11-12-3-1-2-4-13(12)17-14/h1-4,11,16-17H,5-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8564 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -1.99871	SlogP: 0.2037	Reactive groups: 0

Topological Properties
Globularity: 0.146208	Sterimol/B1: 3.32084	Sterimol/B2: 3.83553	Sterimol/B3: 4.04793
Sterimol/B4: 6.41204	Sterimol/L: 13.8008

Surface and Volume Properties
Accessible surface: 518.258	Positive charged surface: 389.784	Negative charged surface: 122.479	Volume: 275.5
Hydrophobic surface: 414.044	Hydrophilic surface: 104.214

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

search links for this molecule:

Parent related molecule:

MMs02293209
NCID-ZINC01654520