MMsINC Database Search


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MMsINC code: MMs01186041

Type: Ionized
Formula: C₂₄H₃₇N₄O₂+

SMILES:

O1CC[NH+](CC1)CCN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)CC(C)C

InChI:

InChI=1/C24H36N4O2/c1-19(2)15-24(29)28(10-9-26-11-13-30-14-12-26)18-23-25-7-8-27(23)17-22-16-20(3)5-6-21(22)4/h5-8,16,19H,9-15,17-18H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1836 kcal/mol

Physical Properties
Molecular Weight: 413.586 g/mol	logS: -3.87536	SlogP: 2.37084	Reactive groups: 0

Topological Properties
Globularity: 0.206865	Sterimol/B1: 2.20379	Sterimol/B2: 4.8629	Sterimol/B3: 7.03394
Sterimol/B4: 7.40478	Sterimol/L: 15.7785

Surface and Volume Properties
Accessible surface: 700.405	Positive charged surface: 560.203	Negative charged surface: 140.203	Volume: 443.125
Hydrophobic surface: 605.113	Hydrophilic surface: 95.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01186040
COMGENEX-ZINC06690598