MMsINC Database Search


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MMsINC code: MMs00418345

Type: Ionized
Formula: C₁₄H₃₀N₃O+

SMILES:

O=C(N1CCCCCCC1)C(NCC[NH+](C)C)C

InChI:

InChI=1/C14H29N3O/c1-13(15-9-12-16(2)3)14(18)17-10-7-5-4-6-8-11-17/h13,15H,4-12H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.385 kcal/mol

Physical Properties
Molecular Weight: 256.414 g/mol	logS: -1.09591	SlogP: -0.0983	Reactive groups: 0

Topological Properties
Globularity: 0.133953	Sterimol/B1: 2.0352	Sterimol/B2: 3.9479	Sterimol/B3: 4.13212
Sterimol/B4: 6.98642	Sterimol/L: 14.9319

Surface and Volume Properties
Accessible surface: 531.635	Positive charged surface: 463.686	Negative charged surface: 67.9489	Volume: 293
Hydrophobic surface: 425.569	Hydrophilic surface: 106.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00418344
ASINEX-ZINC04969332