MMsINC Database Search


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MMsINC code: MMs02204926

Type: Ionized
Formula: C₂₄H₃₅N₂O₅+

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)CC[NH+](CCc1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C24H34N2O5/c1-26(14-11-19-7-9-21(29-3)23(17-19)31-5)15-12-24(27)25-13-10-18-6-8-20(28-2)22(16-18)30-4/h6-9,16-17H,10-15H2,1-5H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.051 kcal/mol

Physical Properties
Molecular Weight: 431.553 g/mol	logS: -3.37879	SlogP: 1.52714	Reactive groups: 0

Topological Properties
Globularity: 0.0449859	Sterimol/B1: 2.09784	Sterimol/B2: 3.35684	Sterimol/B3: 5.56469
Sterimol/B4: 8.76447	Sterimol/L: 24.4527

Surface and Volume Properties
Accessible surface: 829.586	Positive charged surface: 693.903	Negative charged surface: 135.683	Volume: 449
Hydrophobic surface: 720.02	Hydrophilic surface: 109.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02204925
NANOSIN-ZINC04256737