MMsINC Database Search


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MMsINC code: MMs01661961

Type: Ionized
Formula: C₁₈H₂₀N₃O₂+

SMILES:

O=C(N)c1ccc(NC(=O)C[NH+]2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C18H19N3O2/c19-18(23)14-5-7-16(8-6-14)20-17(22)12-21-10-9-13-3-1-2-4-15(13)11-21/h1-8H,9-12H2,(H2,19,23)(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3853 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -3.66436	SlogP: 0.63157	Reactive groups: 0

Topological Properties
Globularity: 0.046983	Sterimol/B1: 3.0016	Sterimol/B2: 3.3854	Sterimol/B3: 3.61198
Sterimol/B4: 6.0494	Sterimol/L: 18.3799

Surface and Volume Properties
Accessible surface: 575.72	Positive charged surface: 374.686	Negative charged surface: 201.034	Volume: 308.75
Hydrophobic surface: 410.701	Hydrophilic surface: 165.019

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01661960
ENAMINE-ZINC06341727