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MMsINC code: MMs01148940

Type: Ionized
Formula: C₁₈H₃₂N₂O₂+2

SMILES:

O(C)c1cc(ccc1OC)C[NH2+]CCC[NH+]1CCCCC1C

InChI:

InChI=1/C18H30N2O2/c1-15-7-4-5-11-20(15)12-6-10-19-14-16-8-9-17(21-2)18(13-16)22-3/h8-9,13,15,19H,4-7,10-12,14H2,1-3H3/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8244 kcal/mol

Physical Properties
Molecular Weight: 308.466 g/mol	logS: -2.35838	SlogP: 0.881	Reactive groups: 0

Topological Properties
Globularity: 0.0697732	Sterimol/B1: 2.23421	Sterimol/B2: 3.02738	Sterimol/B3: 5.14057
Sterimol/B4: 7.17424	Sterimol/L: 18.9773

Surface and Volume Properties
Accessible surface: 639.159	Positive charged surface: 550.754	Negative charged surface: 88.4041	Volume: 341.5
Hydrophobic surface: 563.134	Hydrophilic surface: 76.025

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

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Parent related molecule:

MMs01148939
COMGENEX-ZINC04585476