MMsINC Database Search


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MMsINC code: MMs00418411

Type: Ionized
Formula: C₁₄H₃₀N₃O+

SMILES:

O=C(N1C(CCCC1C)C)CNCCC[NH+](C)C

InChI:

InChI=1/C14H29N3O/c1-12-7-5-8-13(2)17(12)14(18)11-15-9-6-10-16(3)4/h12-13,15H,5-11H2,1-4H3/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1993 kcal/mol

Physical Properties
Molecular Weight: 256.414 g/mol	logS: -0.9079	SlogP: -0.0999	Reactive groups: 0

Topological Properties
Globularity: 0.0537839	Sterimol/B1: 2.0396	Sterimol/B2: 3.5059	Sterimol/B3: 3.5795
Sterimol/B4: 6.8649	Sterimol/L: 17.1309

Surface and Volume Properties
Accessible surface: 552.59	Positive charged surface: 479.035	Negative charged surface: 73.555	Volume: 292.75
Hydrophobic surface: 423.462	Hydrophilic surface: 129.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00418410
ASINEX-ZINC04969389