MMsINC Database Search


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MMsINC code: MMs02119664

Type: Ionized
Formula: C₁₈H₂₈N₃O₂+

SMILES:

O=C(C)c1ccc(N2CCC(CC2)C(=O)NCC[NH+](C)C)cc1

InChI:

InChI=1/C18H27N3O2/c1-14(22)15-4-6-17(7-5-15)21-11-8-16(9-12-21)18(23)19-10-13-20(2)3/h4-7,16H,8-13H2,1-3H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7138 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -1.97949	SlogP: 0.3663	Reactive groups: 0

Topological Properties
Globularity: 0.0511164	Sterimol/B1: 2.4978	Sterimol/B2: 3.65976	Sterimol/B3: 5.01967
Sterimol/B4: 5.09343	Sterimol/L: 20.7314

Surface and Volume Properties
Accessible surface: 627.273	Positive charged surface: 491.149	Negative charged surface: 136.124	Volume: 337
Hydrophobic surface: 478.917	Hydrophilic surface: 148.356

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:

MMs02119663
KEYORGANICS-ZINC04052224