MMsINC Database Search


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MMsINC code: MMs03576423

Type: Ionized
Formula: C₂₂H₂₈N₄O₂+2

SMILES:

O1CC[NH+](CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)c1ccc(cc1)C)cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6298 kcal/mol

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

Topological Properties
Globularity: 0.0217809	Sterimol/B1: 3.28223	Sterimol/B2: 3.33641	Sterimol/B3: 3.39526
Sterimol/B4: 6.09305	Sterimol/L: 22.301

Surface and Volume Properties
Accessible surface: 698.673	Positive charged surface: 519.399	Negative charged surface: 179.275	Volume: 387.125
Hydrophobic surface: 561.966	Hydrophilic surface: 136.707

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

search links for this molecule:

Parent related molecule:

MMs03576422
PUBCHEM-ZINC06167770