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CHEMBRIDGE-ZINC04846004

MMsINC code: MMs00802525

Type: Ionized
Formula: C₂₅H₃₁N₂O₃+

SMILES:

O=C1/C(=C(/O)\c2ccccc2)/C(N(CCC[NH+](CC)CC)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C25H30N2O3/c1-4-26(5-2)16-9-17-27-22(19-14-12-18(3)13-15-19)21(24(29)25(27)30)23(28)20-10-7-6-8-11-20/h6-8,10-15,22,28H,4-5,9,16-17H2,1-3H3/p+1/b23-21-/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.638 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.534 g/mol	logS: -5.06621	SlogP: 2.82702	Reactive groups: 1

Topological Properties
Globularity: 0.209342	Sterimol/B1: 3.70849	Sterimol/B2: 4.67219	Sterimol/B3: 6.21856
Sterimol/B4: 8.27003	Sterimol/L: 15.4866

Surface and Volume Properties
Accessible surface: 715.231	Positive charged surface: 483.778	Negative charged surface: 231.453	Volume: 426.375
Hydrophobic surface: 534.709	Hydrophilic surface: 180.522

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

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:

MMs00802518
CHEMBRIDGE-ZINC04846004