MMsINC Database Search


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MMsINC code: MMs03612851

Type: Ionized
Formula: C₁₄H₃₀N₃O+

SMILES:

O=C(NC1CCCCC1)NCCC[NH+](CC)CC

InChI:

InChI=1/C14H29N3O/c1-3-17(4-2)12-8-11-15-14(18)16-13-9-6-5-7-10-13/h13H,3-12H2,1-2H3,(H2,15,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.8474 kcal/mol

Physical Properties
Molecular Weight: 256.414 g/mol	logS: -1.80516	SlogP: 0.9331	Reactive groups: 1

Topological Properties
Globularity: 0.0838569	Sterimol/B1: 2.20165	Sterimol/B2: 3.34779	Sterimol/B3: 5.51201
Sterimol/B4: 6.72457	Sterimol/L: 16.1447

Surface and Volume Properties
Accessible surface: 568.442	Positive charged surface: 471.522	Negative charged surface: 96.92	Volume: 292.5
Hydrophobic surface: 447.759	Hydrophilic surface: 120.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs03612850
PUBCHEM-ZINC06205161