MMsINC Database Search


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MMsINC code: MMs03287791

Type: Ionized
Formula: C₂₂H₂₈N₄O₂+2

SMILES:

O(C)c1cc2c(-[n+]3c4c(C2=O)c(NCC[NH+](CC)CC)ccc4[nH]c3C)cc1

InChI:

InChI=1/C22H26N4O2/c1-5-25(6-2)12-11-23-17-8-9-18-21-20(17)22(27)16-13-15(28-4)7-10-19(16)26(21)14(3)24-18/h7-10,13H,5-6,11-12H2,1-4H3,(H,23,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.552 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -4.29242	SlogP: 1.64262	Reactive groups: 0

Topological Properties
Globularity: 0.0364624	Sterimol/B1: 2.46066	Sterimol/B2: 5.1338	Sterimol/B3: 5.29118
Sterimol/B4: 7.59554	Sterimol/L: 17.4986

Surface and Volume Properties
Accessible surface: 680.728	Positive charged surface: 509.425	Negative charged surface: 171.303	Volume: 384.375
Hydrophobic surface: 519.055	Hydrophilic surface: 161.673

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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:

MMs03287788
PUBCHEM-ZINC05499390