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MMsINC code: MMs01714872

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-/m1/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: 0.0650766	Sterimol/B1: 2.28624	Sterimol/B2: 3.78282	Sterimol/B3: 4.16274
Sterimol/B4: 9.5441	Sterimol/L: 18.7798

Surface and Volume Properties
Accessible surface: 718.794	Positive charged surface: 549.226	Negative charged surface: 169.568	Volume: 422.125
Hydrophobic surface: 648.271	Hydrophilic surface: 70.523

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

search links for this molecule:

Parent related molecule:

MMs01714871
ENAMINE-ZINC06940497