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MMsINC code: MMs00397799

Type: Ionized
Formula: C₁₄H₂₈N₃O+

SMILES:

O=C(N1CCC(CC1)C)CN1CC[NH+](CC1)CC

InChI:

InChI=1/C14H27N3O/c1-3-15-8-10-16(11-9-15)12-14(18)17-6-4-13(2)5-7-17/h13H,3-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2783 kcal/mol

Physical Properties
Molecular Weight: 254.398 g/mol	logS: -1.17393	SlogP: -0.5347	Reactive groups: 0

Topological Properties
Globularity: 0.0466331	Sterimol/B1: 3.2045	Sterimol/B2: 3.25814	Sterimol/B3: 3.71037
Sterimol/B4: 4.45936	Sterimol/L: 17.624

Surface and Volume Properties
Accessible surface: 526.984	Positive charged surface: 453.789	Negative charged surface: 73.1945	Volume: 279.875
Hydrophobic surface: 430.662	Hydrophilic surface: 96.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00397798
ASINEX-ZINC04895453