MMsINC Database Search


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MMsINC code: MMs00361806

Type: Ionized
Formula: C₂₄H₃₃N₃O+2

SMILES:

O=C(N1CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H31N3O/c28-24(19-21-7-3-1-4-8-21)27-17-15-26(16-18-27)23-11-13-25(14-12-23)20-22-9-5-2-6-10-22/h1-10,23H,11-20H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.594 kcal/mol

Physical Properties
Molecular Weight: 379.548 g/mol	logS: -3.70261	SlogP: 0.47007	Reactive groups: 0

Topological Properties
Globularity: 0.0542805	Sterimol/B1: 3.39274	Sterimol/B2: 3.89991	Sterimol/B3: 3.9341
Sterimol/B4: 6.71766	Sterimol/L: 20.226

Surface and Volume Properties
Accessible surface: 701.779	Positive charged surface: 506.629	Negative charged surface: 195.149	Volume: 406.75
Hydrophobic surface: 637.716	Hydrophilic surface: 64.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00361805
ASINEX-ZINC04700850