MMsINC Database Search


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MMsINC code: MMs01713992

Type: Ionized
Formula: C₁₈H₂₈N₃O+

SMILES:

O=C(NC1CCCCC1)N1CC[NH+](CC1c1ccccc1)C

InChI:

InChI=1/C18H27N3O/c1-20-12-13-21(17(14-20)15-8-4-2-5-9-15)18(22)19-16-10-6-3-7-11-16/h2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3,(H,19,22)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2381 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -2.75972	SlogP: 1.6958	Reactive groups: 0

Topological Properties
Globularity: 0.127094	Sterimol/B1: 2.45248	Sterimol/B2: 3.60036	Sterimol/B3: 4.12695
Sterimol/B4: 9.75745	Sterimol/L: 14.5482

Surface and Volume Properties
Accessible surface: 582.726	Positive charged surface: 460.335	Negative charged surface: 122.391	Volume: 323.625
Hydrophobic surface: 512.606	Hydrophilic surface: 70.12

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

MMs01713991
ENAMINE-ZINC06937903