MMsINC Database Search


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MMsINC code: MMs03519369

Type: Ionized
Formula: C₂₂H₂₈N₄O₂+2

SMILES:

O1CC[NH+](CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)c1cc(ccc1)C)cc2)C

InChI:

InChI=1/C22H26N4O2/c1-16-4-3-5-17(14-16)22(27)23-18-6-7-20-19(15-18)24-21(25(20)2)8-9-26-10-12-28-13-11-26/h3-7,14-15H,8-13H2,1-2H3,(H,23,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5028 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -4.14994	SlogP: 1.36989	Reactive groups: 0

Topological Properties
Globularity: 0.0258115	Sterimol/B1: 2.40764	Sterimol/B2: 2.60417	Sterimol/B3: 4.1292
Sterimol/B4: 7.95186	Sterimol/L: 21.3354

Surface and Volume Properties
Accessible surface: 696.428	Positive charged surface: 520.931	Negative charged surface: 175.497	Volume: 386.25
Hydrophobic surface: 558.269	Hydrophilic surface: 138.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

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Parent related molecule:

MMs03519368
PUBCHEM-ZINC06066219