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MMsINC code: MMs01714870

Type: Ionized
Formula: C₂₄H₃₅N₃O₂+2

SMILES:

O1CC[NH+](CC1)CC(O)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H33N3O2/c28-23(20-26-15-17-29-18-16-26)19-25-11-13-27(14-12-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,23-24,28H,11-20H2/p+2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.648 kcal/mol

Physical Properties
Molecular Weight: 397.563 g/mol	logS: -3.00901	SlogP: -0.652	Reactive groups: 0

Topological Properties
Globularity: 0.0650872	Sterimol/B1: 2.46374	Sterimol/B2: 3.55605	Sterimol/B3: 4.38868
Sterimol/B4: 9.36502	Sterimol/L: 18.781

Surface and Volume Properties
Accessible surface: 713.469	Positive charged surface: 547.119	Negative charged surface: 166.35	Volume: 422.5
Hydrophobic surface: 645.246	Hydrophilic surface: 68.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01714869
ENAMINE-ZINC06940494