MMsINC Database Search


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MMsINC code: MMs01271568

Type: Ionized
Formula: C₁₅H₃₀N₃O+

SMILES:

O=C(NC1CCCCC1)CNCC1[NH+](CCC1)CC

InChI:

InChI=1/C15H29N3O/c1-2-18-10-6-9-14(18)11-16-12-15(19)17-13-7-4-3-5-8-13/h13-14,16H,2-12H2,1H3,(H,17,19)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5099 kcal/mol

Physical Properties
Molecular Weight: 268.425 g/mol	logS: -1.75428	SlogP: 0.0921	Reactive groups: 0

Topological Properties
Globularity: 0.0452969	Sterimol/B1: 2.49187	Sterimol/B2: 3.5083	Sterimol/B3: 3.84362
Sterimol/B4: 6.52795	Sterimol/L: 17.8743

Surface and Volume Properties
Accessible surface: 574.796	Positive charged surface: 476.319	Negative charged surface: 98.4773	Volume: 297.375
Hydrophobic surface: 478.649	Hydrophilic surface: 96.147

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01271567
ENAMINE-ZINC02645107