MMsINC Database Search


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MMsINC code: MMs01134566

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CC[NH+](CC1)CC)-c1cc(ccc1)C

InChI:

InChI=1/C24H28N4O2/c1-4-26-11-13-27(14-12-26)24(29)23-17-22(19-8-6-10-21(16-19)30-3)25-28(23)20-9-5-7-18(2)15-20/h5-10,15-17H,4,11-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2789 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -5.00088	SlogP: 2.21692	Reactive groups: 0

Topological Properties
Globularity: 0.131349	Sterimol/B1: 1.969	Sterimol/B2: 4.77331	Sterimol/B3: 7.07922
Sterimol/B4: 7.43242	Sterimol/L: 17.6165

Surface and Volume Properties
Accessible surface: 700.623	Positive charged surface: 490.614	Negative charged surface: 210.01	Volume: 414.75
Hydrophobic surface: 603.626	Hydrophilic surface: 96.997

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:

MMs01134565
COMGENEX-ZINC04378758