MMsINC Database Search


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MMsINC code: MMs00564154

Type: Ionized
Formula: C₁₄H₂₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CC(O)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C14H19N3O2/c18-12(9-16-5-7-19-8-6-16)10-17-11-15-13-3-1-2-4-14(13)17/h1-4,11-12,18H,5-10H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4545 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -1.66103	SlogP: -0.4213	Reactive groups: 0

Topological Properties
Globularity: 0.106021	Sterimol/B1: 3.12142	Sterimol/B2: 3.41198	Sterimol/B3: 4.09528
Sterimol/B4: 6.11419	Sterimol/L: 14.4641

Surface and Volume Properties
Accessible surface: 498.556	Positive charged surface: 384.556	Negative charged surface: 114	Volume: 261.75
Hydrophobic surface: 417.346	Hydrophilic surface: 81.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00564153
CHEMBLOCK-ZINC04623986