MMsINC Database Search


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MMsINC code: MMs00571726

Type: Ionized
Formula: C₂₅H₃₁N₂O₄+

SMILES:

O(C)c1ccc(-n2c3c(c(C(OCC)=O)c2C)c(C[NH+]2CCCCC2)c(O)cc3)cc1

InChI:

InChI=1/C25H30N2O4/c1-4-31-25(29)23-17(2)27(18-8-10-19(30-3)11-9-18)21-12-13-22(28)20(24(21)23)16-26-14-6-5-7-15-26/h8-13,28H,4-7,14-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6995 kcal/mol

Physical Properties
Molecular Weight: 423.533 g/mol	logS: -4.70462	SlogP: 3.66502	Reactive groups: 0

Topological Properties
Globularity: 0.0745202	Sterimol/B1: 2.19607	Sterimol/B2: 2.76797	Sterimol/B3: 5.02213
Sterimol/B4: 11.3273	Sterimol/L: 19.109

Surface and Volume Properties
Accessible surface: 703.243	Positive charged surface: 525.687	Negative charged surface: 174.074	Volume: 425.125
Hydrophobic surface: 609.814	Hydrophilic surface: 93.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00571725
CHEMBLOCK-ZINC04708946