MMsINC Database Search


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MMsINC code: MMs03161841

Type: Ionized
Formula: C₂₄H₂₉N₄O₃+

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)N1CC[NH+](CC1)CC)-c1ccc(OC)cc1

InChI:

InChI=1/C24H28N4O3/c1-4-26-13-15-27(16-14-26)24(29)23-17-22(18-5-9-20(30-2)10-6-18)25-28(23)19-7-11-21(31-3)12-8-19/h5-12,17H,4,13-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.857 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -4.57734	SlogP: 1.9171	Reactive groups: 0

Topological Properties
Globularity: 0.0973674	Sterimol/B1: 2.15022	Sterimol/B2: 2.5678	Sterimol/B3: 7.50916
Sterimol/B4: 8.94534	Sterimol/L: 18.936

Surface and Volume Properties
Accessible surface: 716.852	Positive charged surface: 519.539	Negative charged surface: 197.313	Volume: 422.125
Hydrophobic surface: 609.45	Hydrophilic surface: 107.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs03161840
PUBCHEM-ZINC04710181